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

C26H30N2O3S — CID 59520356

IUPAC3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCN(c1nc(-c2ccc(OCCCc3ccccc3)cc2)cs1)C1CCCC1
InChIInChI=1S/C26H30N2O3S/c29-25(30)16-17-28(22-10-4-5-11-22)26-27-24(19-32-26)21-12-14-23(15-13-21)31-18-6-9-20-7-2-1-3-8-20/h1-3,7-8,12-15,19,22H,4-6,9-11,16-18H2,(H,29,30)
InChIKeyZDJYXHBPRAURDH-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.05
Rot. Bonds11

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

3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 59520356) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID59520356
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCN(c1nc(-c2ccc(OCCCc3ccccc3)cc2)cs1)C1CCCC1
InChIInChI=1S/C26H30N2O3S/c29-25(30)16-17-28(22-10-4-5-11-22)26-27-24(19-32-26)21-12-14-23(15-13-21)31-18-6-9-20-7-2-1-3-8-20/h1-3,7-8,12-15,19,22H,4-6,9-11,16-18H2,(H,29,30)
InChIKeyZDJYXHBPRAURDH-UHFFFAOYSA-N
XLogP6.05
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 59520356) is 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)CCN(c1nc(-c2ccc(OCCCc3ccccc3)cc2)cs1)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is ZDJYXHBPRAURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c29-25(30)16-17-28(22-10-4-5-11-22)26-27-24(19-32-26)21-12-14-23(15-13-21)31-18-6-9-20-7-2-1-3-8-20/h1-3,7-8,12-15,19,22H,4-6,9-11,16-18H2,(H,29,30).
What are the key properties of 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 450.60 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 59520356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).