5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide

C14H12N4O3S — CID 134163009

IUPAC5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
SMILES[N-]=[N+]=NCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H12N4O3S/c15-18-17-7-10-2-4-13(22-10)14(19)16-6-9-1-3-11-12(5-9)21-8-20-11/h1-5H,6-8H2,(H,16,19)
InChIKeyIPJFZWZDIFGFHR-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.22
Rot. Bonds5

About 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide

5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide (PubChem CID 134163009) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
PubChem CID134163009
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
SMILES[N-]=[N+]=NCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H12N4O3S/c15-18-17-7-10-2-4-13(22-10)14(19)16-6-9-1-3-11-12(5-9)21-8-20-11/h1-5H,6-8H2,(H,16,19)
InChIKeyIPJFZWZDIFGFHR-UHFFFAOYSA-N
XLogP3.22
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 134163020
5-(azidomethyl)-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 134163038
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
CID 107028822
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 46083037
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide (CID 134163009) is 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide is [N-]=[N+]=NCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide?
The InChIKey is IPJFZWZDIFGFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c15-18-17-7-10-2-4-13(22-10)14(19)16-6-9-1-3-11-12(5-9)21-8-20-11/h1-5H,6-8H2,(H,16,19).
What are the key properties of 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide?
5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide has a molecular weight of 316.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 134163009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).