3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid

C24H26N2O3S — CID 56928327

IUPAC3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3cnc(CCC(=O)O)s3)cc2)cc1
InChIInChI=1S/C24H26N2O3S/c1-2-3-4-5-17-6-8-19(9-7-17)24(29)26-20-12-10-18(11-13-20)21-16-25-22(30-21)14-15-23(27)28/h6-13,16H,2-5,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyXTFZIJJTDMXFEX-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.81
Rot. Bonds10

About 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid

3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 56928327) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
PubChem CID56928327
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3cnc(CCC(=O)O)s3)cc2)cc1
InChIInChI=1S/C24H26N2O3S/c1-2-3-4-5-17-6-8-19(9-7-17)24(29)26-20-12-10-18(11-13-20)21-16-25-22(30-21)14-15-23(27)28/h6-13,16H,2-5,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyXTFZIJJTDMXFEX-UHFFFAOYSA-N
XLogP5.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-pentylbenzamide
CID 46890697
N-[3,5-bis[[6-(4-pentylphenyl)pyridine-3-carbonyl]amino]phenyl]-6-(4-pentylphenyl)pyridine-3-carboxamide
CID 140904471
N-(4-pentoxyphenyl)-4-(5-pentyl-2-pyridinyl)benzamide
CID 3324314
methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate
CID 169110058
N-(4-octylphenyl)-1H-imidazole-5-carboxamide
CID 177471524
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
N-(4-butylphenyl)-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide
CID 53108619
4-(5-pentyl-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5109793
3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid
CID 67150315
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid (CID 56928327) is 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid is CCCCCc1ccc(C(=O)Nc2ccc(-c3cnc(CCC(=O)O)s3)cc2)cc1.
What is the InChIKey of 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is XTFZIJJTDMXFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-2-3-4-5-17-6-8-19(9-7-17)24(29)26-20-12-10-18(11-13-20)21-16-25-22(30-21)14-15-23(27)28/h6-13,16H,2-5,14-15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 422.55 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 56928327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).