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

C18H21BrN2O3S2 — CID 22315232

IUPACN-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C18H21BrN2O3S2/c1-26(23,24)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)21-18-20-11-16(19)25-18/h6-9,11-12,15H,2-5,10H2,1H3,(H,20,21,22)
InChIKeyOKWXOWVLARCCRX-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.61
Rot. Bonds6

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

N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 22315232) has the molecular formula C18H21BrN2O3S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
PubChem CID22315232
Molecular FormulaC18H21BrN2O3S2
Molecular Weight457.42 g/mol
Exact Mass456.02
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C18H21BrN2O3S2/c1-26(23,24)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)21-18-20-11-16(19)25-18/h6-9,11-12,15H,2-5,10H2,1H3,(H,20,21,22)
InChIKeyOKWXOWVLARCCRX-UHFFFAOYSA-N
XLogP4.61
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide (CID 22315232) is N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(Br)s2)cc1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is OKWXOWVLARCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2/c1-26(23,24)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)21-18-20-11-16(19)25-18/h6-9,11-12,15H,2-5,10H2,1H3,(H,20,21,22).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide?
N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 457.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 22315232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).