4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one

C13H16N4O3S — CID 79761174

IUPAC4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one
SMILESCCCNc1ncc(Cn2cc([N+](=O)[O-])c(C)cc2=O)s1
InChIInChI=1S/C13H16N4O3S/c1-3-4-14-13-15-6-10(21-13)7-16-8-11(17(19)20)9(2)5-12(16)18/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyPSDVCZKIRAYKHP-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.39
Rot. Bonds6

About 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one

4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one (PubChem CID 79761174) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one
PubChem CID79761174
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one
SMILESCCCNc1ncc(Cn2cc([N+](=O)[O-])c(C)cc2=O)s1
InChIInChI=1S/C13H16N4O3S/c1-3-4-14-13-15-6-10(21-13)7-16-8-11(17(19)20)9(2)5-12(16)18/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyPSDVCZKIRAYKHP-UHFFFAOYSA-N
XLogP2.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one 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 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The IUPAC name of 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one (CID 79761174) is 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one.
What is the SMILES notation for 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The canonical SMILES for 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one is CCCNc1ncc(Cn2cc([N+](=O)[O-])c(C)cc2=O)s1.
What is the InChIKey of 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The InChIKey is PSDVCZKIRAYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-4-14-13-15-6-10(21-13)7-16-8-11(17(19)20)9(2)5-12(16)18/h5-6,8H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one has a molecular weight of 308.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one is sourced from PubChem (CID 79761174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).