2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid

C29H28FN3O3S — CID 23879712

IUPAC2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(CN(c2nc(-c3ccccc3)cs2)c2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C29H28FN3O3S/c1-19(2)16-24(28(35)36)31-27(34)22-14-12-20(13-15-22)17-33(26-11-7-6-10-23(26)30)29-32-25(18-37-29)21-8-4-3-5-9-21/h3-15,18-19,24H,16-17H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyXHBVXLYNHFKNFM-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.52
Rot. Bonds10

About 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid

2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 23879712) has the molecular formula C29H28FN3O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
PubChem CID23879712
Molecular FormulaC29H28FN3O3S
Molecular Weight517.63 g/mol
Exact Mass517.18
IUPAC Name2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(CN(c2nc(-c3ccccc3)cs2)c2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C29H28FN3O3S/c1-19(2)16-24(28(35)36)31-27(34)22-14-12-20(13-15-22)17-33(26-11-7-6-10-23(26)30)29-32-25(18-37-29)21-8-4-3-5-9-21/h3-15,18-19,24H,16-17H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyXHBVXLYNHFKNFM-UHFFFAOYSA-N
XLogP6.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic 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

2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23829277
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
CID 23879499
2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
CID 23847494
N-[(2S)-4-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzamide
CID 139386620
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23962992
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid (CID 23879712) is 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(CN(c2nc(-c3ccccc3)cs2)c2ccccc2F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is XHBVXLYNHFKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3S/c1-19(2)16-24(28(35)36)31-27(34)22-14-12-20(13-15-22)17-33(26-11-7-6-10-23(26)30)29-32-25(18-37-29)21-8-4-3-5-9-21/h3-15,18-19,24H,16-17H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid?
2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 517.63 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23879712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).