3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C18H21N3O5S2 — CID 66560560

IUPAC3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-28(25,26)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)20-18-19-11-16(27-18)21(23)24/h6-9,11-12,15H,2-5,10H2,1H3,(H,19,20,22)
InChIKeyCRKRHEBTJCBCJL-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.76
Rot. Bonds7

About 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide

3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 66560560) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
PubChem CID66560560
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-28(25,26)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)20-18-19-11-16(27-18)21(23)24/h6-9,11-12,15H,2-5,10H2,1H3,(H,19,20,22)
InChIKeyCRKRHEBTJCBCJL-UHFFFAOYSA-N
XLogP3.76
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide
CID 9886086
2-(4-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2939776
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2905052
3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-propionamide
CID 9799942
(E)-3-cycloheptyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10111868
(E)-N-(5-bromo-thiazol-2-yl)-3-cyclopentyl-2-(4-methanesulfonyl-phenyl)-acrylamide
CID 10115151
(E)-3-cyclooctyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10159013
(E)-4-cyclopentyl-2-(4-methanesulfonyl-phenyl)-but-2-enoic acid thiazol-2-ylamide
CID 10271714
(E)-3-cyclohexyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10293790
LY-2121260
CID 10341191
3-Cyclopentyl-N-thiazol-2-yl-2-(4-trifluoromethanesulfonyl-phenyl)-propionamide
CID 12088918
3-cyclopentyl-2-(4-methanesulfonyl-3-nitrophenyl)-N-thiazol-2-yl-propionamide
CID 12088920

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 66560560) is 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The InChIKey is CRKRHEBTJCBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-28(25,26)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)20-18-19-11-16(27-18)21(23)24/h6-9,11-12,15H,2-5,10H2,1H3,(H,19,20,22).
What are the key properties of 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 423.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 66560560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).