(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H24N4S — CID 40622048

IUPAC(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)[C@@H]1CC[C@H](C)c2cc(C#N)c(SCc3nc4ccccc4[nH]3)nc21
InChIInChI=1S/C22H24N4S/c1-13(2)16-9-8-14(3)17-10-15(11-23)22(26-21(16)17)27-12-20-24-18-6-4-5-7-19(18)25-20/h4-7,10,13-14,16H,8-9,12H2,1-3H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyVFUBCZJYTOOWEB-HOCLYGCPSA-N
MW376.53 g/mol
LogP5.76
Rot. Bonds4

About (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 40622048) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID40622048
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)[C@@H]1CC[C@H](C)c2cc(C#N)c(SCc3nc4ccccc4[nH]3)nc21
InChIInChI=1S/C22H24N4S/c1-13(2)16-9-8-14(3)17-10-15(11-23)22(26-21(16)17)27-12-20-24-18-6-4-5-7-19(18)25-20/h4-7,10,13-14,16H,8-9,12H2,1-3H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyVFUBCZJYTOOWEB-HOCLYGCPSA-N
XLogP5.76
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 667183
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
CID 163329153
2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
CID 1006253
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 5066947
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 40622048) is (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)[C@@H]1CC[C@H](C)c2cc(C#N)c(SCc3nc4ccccc4[nH]3)nc21.
What is the InChIKey of (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VFUBCZJYTOOWEB-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H24N4S/c1-13(2)16-9-8-14(3)17-10-15(11-23)22(26-21(16)17)27-12-20-24-18-6-4-5-7-19(18)25-20/h4-7,10,13-14,16H,8-9,12H2,1-3H3,(H,24,25)/t14-,16-/m0/s1.
What are the key properties of (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 376.53 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 40622048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).