5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C17H20N2O3S — CID 120525274

IUPAC5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCc1ccc(Cc2nc(C(=O)NCCCCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-12-5-7-13(8-6-12)10-15-19-14(11-23-15)17(22)18-9-3-2-4-16(20)21/h5-8,11H,2-4,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyJFFFVDQINPORLU-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.03
Rot. Bonds8

About 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 120525274) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID120525274
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCc1ccc(Cc2nc(C(=O)NCCCCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-12-5-7-13(8-6-12)10-15-19-14(11-23-15)17(22)18-9-3-2-4-16(20)21/h5-8,11H,2-4,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyJFFFVDQINPORLU-UHFFFAOYSA-N
XLogP3.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.03
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

6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
CID 120524058
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 70713753
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119405606
(2R)-2-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120526918
2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86973043

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 120525274) is 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is Cc1ccc(Cc2nc(C(=O)NCCCCC(=O)O)cs2)cc1.
What is the InChIKey of 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is JFFFVDQINPORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-5-7-13(8-6-12)10-15-19-14(11-23-15)17(22)18-9-3-2-4-16(20)21/h5-8,11H,2-4,9-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 120525274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).