2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O4S — CID 102865455

IUPAC2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N(CCO)C2CCC2)n1
InChIInChI=1S/C12H17N3O4S/c16-5-4-15(8-2-1-3-8)12(19)13-6-10-14-9(7-20-10)11(17)18/h7-8,16H,1-6H2,(H,13,19)(H,17,18)
InChIKeyHAIUZHAHGYDMNC-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.90
Rot. Bonds6

About 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 102865455) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID102865455
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N(CCO)C2CCC2)n1
InChIInChI=1S/C12H17N3O4S/c16-5-4-15(8-2-1-3-8)12(19)13-6-10-14-9(7-20-10)11(17)18/h7-8,16H,1-6H2,(H,13,19)(H,17,18)
InChIKeyHAIUZHAHGYDMNC-UHFFFAOYSA-N
XLogP0.90
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 102865455) is 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)N(CCO)C2CCC2)n1.
What is the InChIKey of 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HAIUZHAHGYDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-5-4-15(8-2-1-3-8)12(19)13-6-10-14-9(7-20-10)11(17)18/h7-8,16H,1-6H2,(H,13,19)(H,17,18).
What are the key properties of 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102865455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).