N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide

C20H23ClN4OS — CID 24500003

IUPACN-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)n(C2CCCC2)c1C
InChIInChI=1S/C20H23ClN4OS/c1-12-13(2)25(17-6-4-5-7-17)20(23-12)27-14(3)19(26)24-16-9-8-15(11-22)18(21)10-16/h8-10,14,17H,4-7H2,1-3H3,(H,24,26)
InChIKeyVVYOHTCQBZUPDP-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.26
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide

N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide (PubChem CID 24500003) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
PubChem CID24500003
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)n(C2CCCC2)c1C
InChIInChI=1S/C20H23ClN4OS/c1-12-13(2)25(17-6-4-5-7-17)20(23-12)27-14(3)19(26)24-16-9-8-15(11-22)18(21)10-16/h8-10,14,17H,4-7H2,1-3H3,(H,24,26)
InChIKeyVVYOHTCQBZUPDP-UHFFFAOYSA-N
XLogP5.26
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492295
N-(3-acetylphenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 45354140
(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 40672630
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
N-(2-chlorophenyl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 46625671
(2S)-N-(2-chloro-4-fluorophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492408
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41183132
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 40633889
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
(2R)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 40657072
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 74605508
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide (CID 24500003) is N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide is Cc1nc(SC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)n(C2CCCC2)c1C.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is VVYOHTCQBZUPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-12-13(2)25(17-6-4-5-7-17)20(23-12)27-14(3)19(26)24-16-9-8-15(11-22)18(21)10-16/h8-10,14,17H,4-7H2,1-3H3,(H,24,26).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide?
N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 402.95 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 24500003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).