WYU

(4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

Created: 2023-10-17
Last modified:  2023-12-06

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count62
Aromatic Bond Count16
2D diagram of WYU
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Systematic Name (OpenEye OEToolkits)(4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
FormulaC22 H26 N8 O S
Molecular Weight450.56
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
SMILESOpenEye OEToolkits2.0.7CC1CNCCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
Canonical SMILESCACTVS3.385 C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C
InChIInChI1.06 InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1
InChIKeyInChI1.06 ITTALXOYNGAVCQ-XMHCIUCPSA-N

Related Resource References

Resource NameReference
PubChem 168909406