[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid

C22H28N2O5S2 — CID 174382058

IUPAC[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
SMILESCC(=O)OCCc1csc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)O)cc2)n1
InChIInChI=1S/C22H28N2O5S2/c1-15(25)29-11-10-19-13-30-22(23-19)24-21(26)20(12-16-4-2-3-5-16)18-8-6-17(7-9-18)14-31(27)28/h6-9,13,16,20H,2-5,10-12,14H2,1H3,(H,27,28)(H,23,24,26)
InChIKeyYZKQSQSGFPBJQI-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.27
Rot. Bonds10

About [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid

[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid (PubChem CID 174382058) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
PubChem CID174382058
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Name[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
SMILESCC(=O)OCCc1csc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)O)cc2)n1
InChIInChI=1S/C22H28N2O5S2/c1-15(25)29-11-10-19-13-30-22(23-19)24-21(26)20(12-16-4-2-3-5-16)18-8-6-17(7-9-18)14-31(27)28/h6-9,13,16,20H,2-5,10-12,14H2,1H3,(H,27,28)(H,23,24,26)
InChIKeyYZKQSQSGFPBJQI-UHFFFAOYSA-N
XLogP4.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174374218
[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174372074
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 22467914
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382331
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid
CID 174406760
2-[[2-(4-chlorophenyl)-3-cyclopentylpropanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22315250
3-cyclopentyl-2-(4-methylsulfinylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 22315147
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid (CID 174382058) is [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid is CC(=O)OCCc1csc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)O)cc2)n1.
What is the InChIKey of [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
The InChIKey is YZKQSQSGFPBJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-15(25)29-11-10-19-13-30-22(23-19)24-21(26)20(12-16-4-2-3-5-16)18-8-6-17(7-9-18)14-31(27)28/h6-9,13,16,20H,2-5,10-12,14H2,1H3,(H,27,28)(H,23,24,26).
What are the key properties of [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid has a molecular weight of 464.61 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174382058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).