(3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide

C24H21FN6O3S — CID 175481109

IUPAC(3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide
SMILESNC(=O)C([C@@H](Cc1ccccc1)C(=O)C(=O)NCc1nccs1)n1cc(-c2ccccc2F)nn1
InChIInChI=1S/C24H21FN6O3S/c25-18-9-5-4-8-16(18)19-14-31(30-29-19)21(23(26)33)17(12-15-6-2-1-3-7-15)22(32)24(34)28-13-20-27-10-11-35-20/h1-11,14,17,21H,12-13H2,(H2,26,33)(H,28,34)/t17-,21?/m1/s1
InChIKeyKLKPSADYYOXSDY-OQHSHRKDSA-N
MW492.54 g/mol
LogP2.31
Rot. Bonds10

About (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide

(3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide (PubChem CID 175481109) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide.

Molecular Properties

Compound Name(3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide
PubChem CID175481109
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name(3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide
SMILESNC(=O)C([C@@H](Cc1ccccc1)C(=O)C(=O)NCc1nccs1)n1cc(-c2ccccc2F)nn1
InChIInChI=1S/C24H21FN6O3S/c25-18-9-5-4-8-16(18)19-14-31(30-29-19)21(23(26)33)17(12-15-6-2-1-3-7-15)22(32)24(34)28-13-20-27-10-11-35-20/h1-11,14,17,21H,12-13H2,(H2,26,33)(H,28,34)/t17-,21?/m1/s1
InChIKeyKLKPSADYYOXSDY-OQHSHRKDSA-N
XLogP2.31
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide 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 (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide?
The IUPAC name of (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide (CID 175481109) is (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide.
What is the SMILES notation for (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide?
The canonical SMILES for (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide is NC(=O)C([C@@H](Cc1ccccc1)C(=O)C(=O)NCc1nccs1)n1cc(-c2ccccc2F)nn1.
What is the InChIKey of (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide?
The InChIKey is KLKPSADYYOXSDY-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c25-18-9-5-4-8-16(18)19-14-31(30-29-19)21(23(26)33)17(12-15-6-2-1-3-7-15)22(32)24(34)28-13-20-27-10-11-35-20/h1-11,14,17,21H,12-13H2,(H2,26,33)(H,28,34)/t17-,21?/m1/s1.
What are the key properties of (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide?
(3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide has a molecular weight of 492.54 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-2-[4-(2-fluorophenyl)triazol-1-yl]-4-oxo-N'-(1,3-thiazol-2-ylmethyl)pentanediamide is sourced from PubChem (CID 175481109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).