N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C23H20N4O3S2 — CID 4212372

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N4O3S2/c1-15(22(28)24-13-16-9-10-18-19(12-16)30-14-29-18)32-23-26-25-21(20-8-5-11-31-20)27(23)17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyXFMHUINROPIQNZ-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.52
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 4212372) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID4212372
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N4O3S2/c1-15(22(28)24-13-16-9-10-18-19(12-16)30-14-29-18)32-23-26-25-21(20-8-5-11-31-20)27(23)17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyXFMHUINROPIQNZ-UHFFFAOYSA-N
XLogP4.52
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide 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 N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 4212372) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XFMHUINROPIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-15(22(28)24-13-16-9-10-18-19(12-16)30-14-29-18)32-23-26-25-21(20-8-5-11-31-20)27(23)17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 464.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 4212372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).