N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide

C26H30N4O4S — CID 649715

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C26H30N4O4S/c1-17-6-5-7-18(2)30(17)25(32)14-29-21-9-4-3-8-20(21)28-26(29)35-15-24(31)27-13-19-10-11-22-23(12-19)34-16-33-22/h3-4,8-12,17-18H,5-7,13-16H2,1-2H3,(H,27,31)
InChIKeyLJRCOVTZAHTXGM-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.96
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 649715) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID649715
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C26H30N4O4S/c1-17-6-5-7-18(2)30(17)25(32)14-29-21-9-4-3-8-20(21)28-26(29)35-15-24(31)27-13-19-10-11-22-23(12-19)34-16-33-22/h3-4,8-12,17-18H,5-7,13-16H2,1-2H3,(H,27,31)
InChIKeyLJRCOVTZAHTXGM-UHFFFAOYSA-N
XLogP3.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4790685
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
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
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3508116
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
CID 11582528
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038
2-(1,3-Benzodioxol-5-ylmethylamino)-1-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 11596934

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide (CID 649715) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide is CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is LJRCOVTZAHTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17-6-5-7-18(2)30(17)25(32)14-29-21-9-4-3-8-20(21)28-26(29)35-15-24(31)27-13-19-10-11-22-23(12-19)34-16-33-22/h3-4,8-12,17-18H,5-7,13-16H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 494.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 649715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).