N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide

C20H21N3O3S — CID 3892998

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide
SMILESCC(C)Sc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O3S/c1-13(2)27-20-22-15-5-3-4-6-16(15)23(20)11-19(24)21-10-14-7-8-17-18(9-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,24)
InChIKeyRNWQXSYXBYYSJN-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.58
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide (PubChem CID 3892998) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide
PubChem CID3892998
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide
SMILESCC(C)Sc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O3S/c1-13(2)27-20-22-15-5-3-4-6-16(15)23(20)11-19(24)21-10-14-7-8-17-18(9-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,24)
InChIKeyRNWQXSYXBYYSJN-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 1348333
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4790685
2-[1-[2-(3-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
CID 720871
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
2-{2-[2-(2-Methoxy-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-acetamide
CID 2772680
2-(3,4-Dimethoxy-phenyl)-2,3-dihydro-1-thia-4a,9-diaza-fluoren-4-one
CID 2898231
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 5344463
2-[(1-ethyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]acetohydrazide
CID 135517139
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide (CID 3892998) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide is CC(C)Sc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide?
The InChIKey is RNWQXSYXBYYSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(2)27-20-22-15-5-3-4-6-16(15)23(20)11-19(24)21-10-14-7-8-17-18(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-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 3.58, 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-ylmethyl)-2-(2-propan-2-ylsulfanylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 3892998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).