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

C25H28N4O4S — CID 655630

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C25H28N4O4S/c1-16-6-5-7-17(2)29(16)24(31)13-28-20-9-4-3-8-19(20)27-25(28)34-14-23(30)26-18-10-11-21-22(12-18)33-15-32-21/h3-4,8-12,16-17H,5-7,13-15H2,1-2H3,(H,26,30)
InChIKeyGHHILXANPAUNRE-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.29
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 655630) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID655630
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C25H28N4O4S/c1-16-6-5-7-17(2)29(16)24(31)13-28-20-9-4-3-8-19(20)27-25(28)34-14-23(30)26-18-10-11-21-22(12-18)33-15-32-21/h3-4,8-12,16-17H,5-7,13-15H2,1-2H3,(H,26,30)
InChIKeyGHHILXANPAUNRE-UHFFFAOYSA-N
XLogP4.29
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(6-methoxy-2-methylsulfanylbenzimidazol-1-yl)ethyl]acetamide
CID 139451799
N-Benzo[1,3]dioxol-5-yl-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
CID 586414
2-amino-1-[3-(1,3-benzodioxol-5-ylamino)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 45488686
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
2-(1H-benzimidazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2365088
2-{2-[2-(2-Methoxy-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-acetamide
CID 2772680
N-(3,4-dimethoxyphenyl)-2-({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)acetamide
CID 101891745
N-Benzo[1,3]dioxol-5-ylmethyl-2-{1-[2-(2,6-dimethyl-piperidin-1-yl)-2-oxo-ethyl]-1H-benzoimidazol-2-ylsulfanyl}-acetamide
CID 649715
N-(3-Methoxy-phenyl)-2-[2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-benzoimidazol-1-yl]-acetamide
CID 650532
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-ylsulfanyl]-acetamide
CID 650857
N-Benzo[1,3]dioxol-5-yl-2-[4-(1H-benzoimidazol-2-yl)-piperidin-1-yl]-acetamide
CID 653489
N-Benzo[1,3]dioxol-5-yl-2-(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 653791

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide (CID 655630) is N-(1,3-benzodioxol-5-yl)-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-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide is CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is GHHILXANPAUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-6-5-7-17(2)29(16)24(31)13-28-20-9-4-3-8-19(20)27-25(28)34-14-23(30)26-18-10-11-21-22(12-18)33-15-32-21/h3-4,8-12,16-17H,5-7,13-15H2,1-2H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 480.59 g/mol, XLogP of 4.29, 6 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-yl)-2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 655630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).