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

C12H21N3O3S — CID 11659254

IUPAC2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(N)CCC(C)C)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H21N3O3S/c1-8(2)4-5-10(13)12-14-9(3)11(19-12)6-7-18-15(16)17/h8,10H,4-7,13H2,1-3H3
InChIKeyDRVVSZMOQNHVCA-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.64
Rot. Bonds8

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

2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11659254) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11659254
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(N)CCC(C)C)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H21N3O3S/c1-8(2)4-5-10(13)12-14-9(3)11(19-12)6-7-18-15(16)17/h8,10H,4-7,13H2,1-3H3
InChIKeyDRVVSZMOQNHVCA-UHFFFAOYSA-N
XLogP2.64
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.64
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-[2-(1-amino-4-methylpentyl)-4-methyl-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-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 11659254) is 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(C(N)CCC(C)C)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is DRVVSZMOQNHVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-8(2)4-5-10(13)12-14-9(3)11(19-12)6-7-18-15(16)17/h8,10H,4-7,13H2,1-3H3.
What are the key properties of 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 287.39 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-amino-4-methylpentyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11659254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).