2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H19N3O3S — CID 63628686

IUPAC2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N(C)CC2CCC2)sc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-11(12(17)18)20-10(15-8)6-14-13(19)16(2)7-9-4-3-5-9/h9H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyAGIVHTVCFRNQAL-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.09
Rot. Bonds5

About 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63628686) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63628686
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N(C)CC2CCC2)sc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-11(12(17)18)20-10(15-8)6-14-13(19)16(2)7-9-4-3-5-9/h9H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyAGIVHTVCFRNQAL-UHFFFAOYSA-N
XLogP2.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63628686) is 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)N(C)CC2CCC2)sc1C(=O)O.
What is the InChIKey of 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AGIVHTVCFRNQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-11(12(17)18)20-10(15-8)6-14-13(19)16(2)7-9-4-3-5-9/h9H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).