2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate

C14H23N3O4S — CID 86080473

IUPAC2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCCCC(CCC)C(=O)Nc1nc(C)c(CCO[N+](=O)[O-])s1
InChIInChI=1S/C14H23N3O4S/c1-4-6-11(7-5-2)13(18)16-14-15-10(3)12(22-14)8-9-21-17(19)20/h11H,4-9H2,1-3H3,(H,15,16,18)
InChIKeyGLYYFMXFTSVHLY-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.36
Rot. Bonds10

About 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate

2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 86080473) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID86080473
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCCCC(CCC)C(=O)Nc1nc(C)c(CCO[N+](=O)[O-])s1
InChIInChI=1S/C14H23N3O4S/c1-4-6-11(7-5-2)13(18)16-14-15-10(3)12(22-14)8-9-21-17(19)20/h11H,4-9H2,1-3H3,(H,15,16,18)
InChIKeyGLYYFMXFTSVHLY-UHFFFAOYSA-N
XLogP3.36
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate 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 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate (CID 86080473) is 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate is CCCC(CCC)C(=O)Nc1nc(C)c(CCO[N+](=O)[O-])s1.
What is the InChIKey of 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is GLYYFMXFTSVHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-4-6-11(7-5-2)13(18)16-14-15-10(3)12(22-14)8-9-21-17(19)20/h11H,4-9H2,1-3H3,(H,15,16,18).
What are the key properties of 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 329.42 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 86080473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).