(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C22H22ClN7O2S — CID 41060746

IUPAC(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H22ClN7O2S/c1-13(19(31)24-15-7-8-17-18(12-15)26-20(32)25-17)33-22-28-27-21(29-9-2-3-10-29)30(22)16-6-4-5-14(23)11-16/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,31)(H2,25,26,32)/t13-/m0/s1
InChIKeyAZXUTCQTYXPIJE-ZDUSSCGKSA-N
MW483.99 g/mol
LogP3.81
Rot. Bonds6

About (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 41060746) has the molecular formula C22H22ClN7O2S and a molecular weight of 483.99 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID41060746
Molecular FormulaC22H22ClN7O2S
Molecular Weight483.99 g/mol
Exact Mass483.12
IUPAC Name(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H22ClN7O2S/c1-13(19(31)24-15-7-8-17-18(12-15)26-20(32)25-17)33-22-28-27-21(29-9-2-3-10-29)30(22)16-6-4-5-14(23)11-16/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,31)(H2,25,26,32)/t13-/m0/s1
InChIKeyAZXUTCQTYXPIJE-ZDUSSCGKSA-N
XLogP3.81
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide with MolForge

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Related Compounds

4-[2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 46826858
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 46826712
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55496487
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3140948
N-(3-acetylphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609912
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 41118790
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9384821
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8736548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 41060746) is (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is AZXUTCQTYXPIJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN7O2S/c1-13(19(31)24-15-7-8-17-18(12-15)26-20(32)25-17)33-22-28-27-21(29-9-2-3-10-29)30(22)16-6-4-5-14(23)11-16/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,31)(H2,25,26,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 483.99 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 41060746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).