2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H26N2O3S — CID 22467914

IUPAC2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C25H26N2O3S/c28-23(29)15-21-16-31-25(26-21)27-24(30)22(14-17-6-4-5-7-17)20-12-10-19(11-13-20)18-8-2-1-3-9-18/h1-3,8-13,16-17,22H,4-7,14-15H2,(H,28,29)(H,26,27,30)
InChIKeyKVSQBCIQKJCSEQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.74
Rot. Bonds8

About 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 22467914) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID22467914
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C25H26N2O3S/c28-23(29)15-21-16-31-25(26-21)27-24(30)22(14-17-6-4-5-7-17)20-12-10-19(11-13-20)18-8-2-1-3-9-18/h1-3,8-13,16-17,22H,4-7,14-15H2,(H,28,29)(H,26,27,30)
InChIKeyKVSQBCIQKJCSEQ-UHFFFAOYSA-N
XLogP5.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927
[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174374218
2-[[2-(4-chlorophenyl)-3-cyclopentylpropanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22315250
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
3-cyclopentyl-2-(4-naphthalen-1-ylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 10159539
2-[2-(4-phenylanilino)-1,3-thiazol-4-yl]acetic acid
CID 58795522
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969
3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-(4-thiophen-2-ylphenyl)propanamide
CID 22467925
2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62032289
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382058

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 22467914) is 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KVSQBCIQKJCSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c28-23(29)15-21-16-31-25(26-21)27-24(30)22(14-17-6-4-5-7-17)20-12-10-19(11-13-20)18-8-2-1-3-9-18/h1-3,8-13,16-17,22H,4-7,14-15H2,(H,28,29)(H,26,27,30).
What are the key properties of 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 434.56 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 22467914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).