2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid

C27H24ClN3O3S — CID 11569690

IUPAC2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCN(Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C27H24ClN3O3S/c1-31(27-30-24(17-35-27)20-11-13-22(28)14-12-20)16-19-7-9-21(10-8-19)25(32)29-23(26(33)34)15-18-5-3-2-4-6-18/h2-14,17,23H,15-16H2,1H3,(H,29,32)(H,33,34)
InChIKeyHPUUWTUKIFVNST-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.53
Rot. Bonds9

About 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 11569690) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID11569690
Molecular FormulaC27H24ClN3O3S
Molecular Weight506.03 g/mol
Exact Mass505.12
IUPAC Name2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCN(Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C27H24ClN3O3S/c1-31(27-30-24(17-35-27)20-11-13-22(28)14-12-20)16-19-7-9-21(10-8-19)25(32)29-23(26(33)34)15-18-5-3-2-4-6-18/h2-14,17,23H,15-16H2,1H3,(H,29,32)(H,33,34)
InChIKeyHPUUWTUKIFVNST-UHFFFAOYSA-N
XLogP5.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
CID 23879499
2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23967303
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23879712
2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23829277
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
N-[4-[2-[benzyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 42765930
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
CID 23024070

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 11569690) is 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid is CN(Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HPUUWTUKIFVNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-31(27-30-24(17-35-27)20-11-13-22(28)14-12-20)16-19-7-9-21(10-8-19)25(32)29-23(26(33)34)15-18-5-3-2-4-6-18/h2-14,17,23H,15-16H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 506.03 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11569690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).