2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide

C20H20N4O4S — CID 1440852

IUPAC2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C20H20N4O4S/c1-23(2)19(26)10-24-15-6-4-3-5-14(15)22-20(24)29-11-18(25)21-13-7-8-16-17(9-13)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,25)
InChIKeyBZWSKWAUZMURMR-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide

2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide (PubChem CID 1440852) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
PubChem CID1440852
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C20H20N4O4S/c1-23(2)19(26)10-24-15-6-4-3-5-14(15)22-20(24)29-11-18(25)21-13-7-8-16-17(9-13)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,25)
InChIKeyBZWSKWAUZMURMR-UHFFFAOYSA-N
XLogP2.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide 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-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide (CID 1440852) is 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is BZWSKWAUZMURMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23(2)19(26)10-24-15-6-4-3-5-14(15)22-20(24)29-11-18(25)21-13-7-8-16-17(9-13)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,25).
What are the key properties of 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide?
2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 412.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 1440852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).