4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid

C13H14N4O3S — CID 107586150

IUPAC4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cncc(NC(=O)NCc2nc(C)c(C(=O)O)s2)c1
InChIInChI=1S/C13H14N4O3S/c1-7-3-9(5-14-4-7)17-13(20)15-6-10-16-8(2)11(21-10)12(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,15,17,20)
InChIKeyVLNGZFGWGFYYAO-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.17
Rot. Bonds4

About 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 107586150) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID107586150
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cncc(NC(=O)NCc2nc(C)c(C(=O)O)s2)c1
InChIInChI=1S/C13H14N4O3S/c1-7-3-9(5-14-4-7)17-13(20)15-6-10-16-8(2)11(21-10)12(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,15,17,20)
InChIKeyVLNGZFGWGFYYAO-UHFFFAOYSA-N
XLogP2.17
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid (CID 107586150) is 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1cncc(NC(=O)NCc2nc(C)c(C(=O)O)s2)c1.
What is the InChIKey of 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VLNGZFGWGFYYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-3-9(5-14-4-7)17-13(20)15-6-10-16-8(2)11(21-10)12(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H2,15,17,20).
What are the key properties of 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107586150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).