(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide

C21H24ClN3O2S — CID 7224530

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2ccccc2n1CC(C)C
InChIInChI=1S/C21H24ClN3O2S/c1-13(2)12-25-18-8-6-5-7-16(18)24-21(25)28-14(3)20(26)23-17-11-15(22)9-10-19(17)27-4/h5-11,13-14H,12H2,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyULFVFMRATSSHGB-AWEZNQCLSA-N
MW417.96 g/mol
LogP5.47
Rot. Bonds7

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 7224530) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID7224530
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2ccccc2n1CC(C)C
InChIInChI=1S/C21H24ClN3O2S/c1-13(2)12-25-18-8-6-5-7-16(18)24-21(25)28-14(3)20(26)23-17-11-15(22)9-10-19(17)27-4/h5-11,13-14H,12H2,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyULFVFMRATSSHGB-AWEZNQCLSA-N
XLogP5.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46618093
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650525
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2493212
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434
(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 40926731
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7466943
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 16959074
(2S)-N-(2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713139
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224544
N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 16520518

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide (CID 7224530) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2ccccc2n1CC(C)C.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is ULFVFMRATSSHGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-13(2)12-25-18-8-6-5-7-16(18)24-21(25)28-14(3)20(26)23-17-11-15(22)9-10-19(17)27-4/h5-11,13-14H,12H2,1-4H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 417.96 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7224530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).