[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone

C22H22N6OS — CID 118127106

IUPAC[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCSc1ccc2nc([C@@H]3CCCN3C(=O)c3ccc(C)cc3-n3nccn3)[nH]c2c1
InChIInChI=1S/C22H22N6OS/c1-14-5-7-16(20(12-14)28-23-9-10-24-28)22(29)27-11-3-4-19(27)21-25-17-8-6-15(30-2)13-18(17)26-21/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeySWLCSGMANMQWLF-IBGZPJMESA-N
MW418.53 g/mol
LogP4.15
Rot. Bonds4

About [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127106) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127106
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCSc1ccc2nc([C@@H]3CCCN3C(=O)c3ccc(C)cc3-n3nccn3)[nH]c2c1
InChIInChI=1S/C22H22N6OS/c1-14-5-7-16(20(12-14)28-23-9-10-24-28)22(29)27-11-3-4-19(27)21-25-17-8-6-15(30-2)13-18(17)26-21/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeySWLCSGMANMQWLF-IBGZPJMESA-N
XLogP4.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
5-acetyl-6-methyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 56881866
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
[2-(1H-imidazol-2-yl)phenyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 95897284
[2-(4-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118128251
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
(2-amino-4-ethyl-1,3-thiazol-5-yl)-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 70738485
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70710523
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
[4-(4-bromo-3-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127086

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127106) is [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is CSc1ccc2nc([C@@H]3CCCN3C(=O)c3ccc(C)cc3-n3nccn3)[nH]c2c1.
What is the InChIKey of [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SWLCSGMANMQWLF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-5-7-16(20(12-14)28-23-9-10-24-28)22(29)27-11-3-4-19(27)21-25-17-8-6-15(30-2)13-18(17)26-21/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 418.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).