2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide

C20H26N4O3S — CID 74605508

IUPAC2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccccc2[N+](=O)[O-])n(C2CCCCC2)c1C
InChIInChI=1S/C20H26N4O3S/c1-13-14(2)23(16-9-5-4-6-10-16)20(21-13)28-15(3)19(25)22-17-11-7-8-12-18(17)24(26)27/h7-8,11-12,15-16H,4-6,9-10H2,1-3H3,(H,22,25)
InChIKeyACJHWLZYCRCPDB-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.03
Rot. Bonds6

About 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide

2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 74605508) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID74605508
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccccc2[N+](=O)[O-])n(C2CCCCC2)c1C
InChIInChI=1S/C20H26N4O3S/c1-13-14(2)23(16-9-5-4-6-10-16)20(21-13)28-15(3)19(25)22-17-11-7-8-12-18(17)24(26)27/h7-8,11-12,15-16H,4-6,9-10H2,1-3H3,(H,22,25)
InChIKeyACJHWLZYCRCPDB-UHFFFAOYSA-N
XLogP5.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 46625671
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 8723313
(2R)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 40657072
(2S)-N-(2-chloro-4-fluorophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492408
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 60598295
(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
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41190766
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7405057
(2S)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-ethylpropanamide
CID 40670044
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41183132
N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 24500003

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide (CID 74605508) is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide is Cc1nc(SC(C)C(=O)Nc2ccccc2[N+](=O)[O-])n(C2CCCCC2)c1C.
What is the InChIKey of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is ACJHWLZYCRCPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13-14(2)23(16-9-5-4-6-10-16)20(21-13)28-15(3)19(25)22-17-11-7-8-12-18(17)24(26)27/h7-8,11-12,15-16H,4-6,9-10H2,1-3H3,(H,22,25).
What are the key properties of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 402.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 74605508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).