7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid

C12H18N2O3S — CID 65199802

IUPAC7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
SMILESCc1nc(C(=O)NCCCCCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-9-14-10(8-18-9)12(17)13-7-5-3-2-4-6-11(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyUTCXPLFEGYUDKG-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.22
Rot. Bonds8

About 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid

7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid (PubChem CID 65199802) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
PubChem CID65199802
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
SMILESCc1nc(C(=O)NCCCCCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-9-14-10(8-18-9)12(17)13-7-5-3-2-4-6-11(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyUTCXPLFEGYUDKG-UHFFFAOYSA-N
XLogP2.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.22
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-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
N-(5-iodopentyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 107322343
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 120525274
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198942
4-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]heptanoic acid
CID 65199713
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid (CID 65199802) is 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid is Cc1nc(C(=O)NCCCCCCC(=O)O)cs1.
What is the InChIKey of 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid?
The InChIKey is UTCXPLFEGYUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-14-10(8-18-9)12(17)13-7-5-3-2-4-6-11(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid?
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 65199802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).