N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide

C20H21N3O3S — CID 4800302

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C20H21N3O3S/c1-13(2)10-23-16-6-4-3-5-15(16)22-20(23)27-11-19(24)21-14-7-8-17-18(9-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,24)
InChIKeyORQZQUYVXYYHJJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 4800302) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID4800302
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C20H21N3O3S/c1-13(2)10-23-16-6-4-3-5-15(16)22-20(23)27-11-19(24)21-14-7-8-17-18(9-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,24)
InChIKeyORQZQUYVXYYHJJ-UHFFFAOYSA-N
XLogP4.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide (CID 4800302) is N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide is CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is ORQZQUYVXYYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(2)10-23-16-6-4-3-5-15(16)22-20(23)27-11-19(24)21-14-7-8-17-18(9-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 383.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4800302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).