(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide

C20H19Cl2N3OS — CID 41252961

IUPAC(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCc1[nH]c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc1Cc1ccccc1
InChIInChI=1S/C20H19Cl2N3OS/c1-12-17(11-14-7-4-3-5-8-14)25-20(23-12)27-13(2)19(26)24-16-10-6-9-15(21)18(16)22/h3-10,13H,11H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyDGSMZMKGKAVOIP-ZDUSSCGKSA-N
MW420.37 g/mol
LogP5.74
Rot. Bonds6

About (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide

(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 41252961) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
PubChem CID41252961
Molecular FormulaC20H19Cl2N3OS
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC Name(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCc1[nH]c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc1Cc1ccccc1
InChIInChI=1S/C20H19Cl2N3OS/c1-12-17(11-14-7-4-3-5-8-14)25-20(23-12)27-13(2)19(26)24-16-10-6-9-15(21)18(16)22/h3-10,13H,11H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyDGSMZMKGKAVOIP-ZDUSSCGKSA-N
XLogP5.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40939506
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 41289521
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7250857
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 41289402
N-(2,3-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2955781
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17405667
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 41289534
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 17437931
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
(2R)-N-(3-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 40795333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide (CID 41252961) is (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide is Cc1[nH]c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is DGSMZMKGKAVOIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-12-17(11-14-7-4-3-5-8-14)25-20(23-12)27-13(2)19(26)24-16-10-6-9-15(21)18(16)22/h3-10,13H,11H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 420.37 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 41252961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).