3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C18H21N3O5S2 — CID 55759416

IUPAC3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(-c2csc(NC(=O)CCS(=O)(=O)C3CCCC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S2/c1-12-6-7-13(10-16(12)21(23)24)15-11-27-18(19-15)20-17(22)8-9-28(25,26)14-4-2-3-5-14/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,20,22)
InChIKeyAEZKVXRSWAEBFG-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.71
Rot. Bonds7

About 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55759416) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID55759416
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(-c2csc(NC(=O)CCS(=O)(=O)C3CCCC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S2/c1-12-6-7-13(10-16(12)21(23)24)15-11-27-18(19-15)20-17(22)8-9-28(25,26)14-4-2-3-5-14/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,20,22)
InChIKeyAEZKVXRSWAEBFG-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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

2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
3-cyclopentylsulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide
CID 55760133
3-cyclopentylsulfonyl-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]propanamide
CID 55757639
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
3-(4-fluorophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 134041781
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55469439
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633682
3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55493747
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469004
1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55469802

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 55759416) is 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(-c2csc(NC(=O)CCS(=O)(=O)C3CCCC3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is AEZKVXRSWAEBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-12-6-7-13(10-16(12)21(23)24)15-11-27-18(19-15)20-17(22)8-9-28(25,26)14-4-2-3-5-14/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,20,22).
What are the key properties of 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 423.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55759416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).