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

C17H20N2O3S — CID 119220206

IUPAC6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C17H20N2O3S/c20-16(21)9-5-2-6-10-18-17(22)14-12-23-15(19-14)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,18,22)(H,20,21)
InChIKeyKATRDCICCOMMPG-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.11
Rot. Bonds9

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

6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid (PubChem CID 119220206) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
PubChem CID119220206
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C17H20N2O3S/c20-16(21)9-5-2-6-10-18-17(22)14-12-23-15(19-14)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,18,22)(H,20,21)
InChIKeyKATRDCICCOMMPG-UHFFFAOYSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.11
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

5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 120525274
7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
CID 120524058
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119405606
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86973043
2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 70713753
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951

Frequently Asked Questions

What is the IUPAC name of 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid (CID 119220206) is 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is KATRDCICCOMMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-16(21)9-5-2-6-10-18-17(22)14-12-23-15(19-14)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,18,22)(H,20,21).
What are the key properties of 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 332.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 119220206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).