5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H19N3O3S — CID 79402574

IUPAC5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCCC(CN)C(=O)N(C)c1snc(C)c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-5-8(6-13)10(16)15(3)11-9(12(17)18)7(2)14-19-11/h8H,4-6,13H2,1-3H3,(H,17,18)
InChIKeyFKJHDKMMONDDHV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.49
Rot. Bonds6

About 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402574) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402574
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCCC(CN)C(=O)N(C)c1snc(C)c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-5-8(6-13)10(16)15(3)11-9(12(17)18)7(2)14-19-11/h8H,4-6,13H2,1-3H3,(H,17,18)
InChIKeyFKJHDKMMONDDHV-UHFFFAOYSA-N
XLogP1.49
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402574) is 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCCC(CN)C(=O)N(C)c1snc(C)c1C(=O)O.
What is the InChIKey of 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FKJHDKMMONDDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-5-8(6-13)10(16)15(3)11-9(12(17)18)7(2)14-19-11/h8H,4-6,13H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).