6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid

C17H20N2O3S — CID 119219951

IUPAC6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
SMILESCc1ccccc1-c1nc(C(=O)NCCCCCC(=O)O)cs1
InChIInChI=1S/C17H20N2O3S/c1-12-7-4-5-8-13(12)17-19-14(11-23-17)16(22)18-10-6-2-3-9-15(20)21/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyQUKSZLCJKQYFCP-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.49
Rot. Bonds8

About 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid

6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid (PubChem CID 119219951) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
PubChem CID119219951
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
SMILESCc1ccccc1-c1nc(C(=O)NCCCCCC(=O)O)cs1
InChIInChI=1S/C17H20N2O3S/c1-12-7-4-5-8-13(12)17-19-14(11-23-17)16(22)18-10-6-2-3-9-15(20)21/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyQUKSZLCJKQYFCP-UHFFFAOYSA-N
XLogP3.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.49
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

7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
N-[2-(methylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119503151
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
N-[2-(ethylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119508196
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 11259615
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 120525274
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171
N-[2-(methylamino)propyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120830156

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid (CID 119219951) is 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid is Cc1ccccc1-c1nc(C(=O)NCCCCCC(=O)O)cs1.
What is the InChIKey of 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is QUKSZLCJKQYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-7-4-5-8-13(12)17-19-14(11-23-17)16(22)18-10-6-2-3-9-15(20)21/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 332.42 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 119219951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).