2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C21H24ClN3OS — CID 55772076

IUPAC2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C21H24ClN3OS/c1-12(2)16-8-6-7-13(3)19(16)24-20(26)14(4)27-21-23-17-11-15(22)9-10-18(17)25(21)5/h6-12,14H,1-5H3,(H,24,26)
InChIKeyQOTBAWDILLSMLB-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.78
Rot. Bonds5

About 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide

2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 55772076) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID55772076
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C21H24ClN3OS/c1-12(2)16-8-6-7-13(3)19(16)24-20(26)14(4)27-21-23-17-11-15(22)9-10-18(17)25(21)5/h6-12,14H,1-5H3,(H,24,26)
InChIKeyQOTBAWDILLSMLB-UHFFFAOYSA-N
XLogP5.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 55772201
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821961
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7895537
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78562609
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 55771812
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112780171
5-chloro-1-methyl-2-propan-2-ylsulfanylbenzimidazole
CID 52644652
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 51258990
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4833630
(2R)-2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 2567419
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 8633890

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 55772076) is 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is QOTBAWDILLSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-12(2)16-8-6-7-13(3)19(16)24-20(26)14(4)27-21-23-17-11-15(22)9-10-18(17)25(21)5/h6-12,14H,1-5H3,(H,24,26).
What are the key properties of 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 401.96 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 55772076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).