3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

C27H17N5OS — CID 177372334

IUPAC3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)o2)c1
InChIInChI=1S/C27H17N5OS/c28-15-17-7-6-8-18(13-17)16-34-27-32-31-26(33-27)23-14-21-20-11-4-5-12-22(20)29-25(21)24(30-23)19-9-2-1-3-10-19/h1-14,29H,16H2
InChIKeyGQLPLJPNGRWHGW-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.60
Rot. Bonds5

About 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 177372334) has the molecular formula C27H17N5OS and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID177372334
Molecular FormulaC27H17N5OS
Molecular Weight459.53 g/mol
Exact Mass459.12
IUPAC Name3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)o2)c1
InChIInChI=1S/C27H17N5OS/c28-15-17-7-6-8-18(13-17)16-34-27-32-31-26(33-27)23-14-21-20-11-4-5-12-22(20)29-25(21)24(30-23)19-9-2-1-3-10-19/h1-14,29H,16H2
InChIKeyGQLPLJPNGRWHGW-UHFFFAOYSA-N
XLogP6.60
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
CID 177372337
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 44587961
3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 51289641
3-[3-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-9H-pyrido[3,4-b]indol-1-yl]phenol
CID 155814933
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 42986629
(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)methanol
CID 130269845
2-[[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 137090733
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 177372334) is 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)o2)c1.
What is the InChIKey of 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is GQLPLJPNGRWHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5OS/c28-15-17-7-6-8-18(13-17)16-34-27-32-31-26(33-27)23-14-21-20-11-4-5-12-22(20)29-25(21)24(30-23)19-9-2-1-3-10-19/h1-14,29H,16H2.
What are the key properties of 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 459.53 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 177372334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).