5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole

C29H33N3O3S2 — CID 46096024

IUPAC5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc4ccccc4c2)n3CC2CCCO2)C1
InChIInChI=1S/C29H33N3O3S2/c1-21-6-4-14-31(18-21)37(33,34)26-12-13-28-27(17-26)30-29(32(28)19-25-9-5-15-35-25)36-20-22-10-11-23-7-2-3-8-24(23)16-22/h2-3,7-8,10-13,16-17,21,25H,4-6,9,14-15,18-20H2,1H3
InChIKeyJXRDPJNCUAMPBW-UHFFFAOYSA-N
MW535.74 g/mol
LogP6.08
Rot. Bonds7

About 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole

5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole (PubChem CID 46096024) has the molecular formula C29H33N3O3S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole
PubChem CID46096024
Molecular FormulaC29H33N3O3S2
Molecular Weight535.74 g/mol
Exact Mass535.20
IUPAC Name5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc4ccccc4c2)n3CC2CCCO2)C1
InChIInChI=1S/C29H33N3O3S2/c1-21-6-4-14-31(18-21)37(33,34)26-12-13-28-27(17-26)30-29(32(28)19-25-9-5-15-35-25)36-20-22-10-11-23-7-2-3-8-24(23)16-22/h2-3,7-8,10-13,16-17,21,25H,4-6,9,14-15,18-20H2,1H3
InChIKeyJXRDPJNCUAMPBW-UHFFFAOYSA-N
XLogP6.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424245
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096240
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92773514
2-[(4-bromophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424295
2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 98341542
2-[(3,5-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424450
5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98341500
2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424410
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92818841
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92818935
5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096087

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole?
The IUPAC name of 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole (CID 46096024) is 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole is CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc4ccccc4c2)n3CC2CCCO2)C1.
What is the InChIKey of 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole?
The InChIKey is JXRDPJNCUAMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S2/c1-21-6-4-14-31(18-21)37(33,34)26-12-13-28-27(17-26)30-29(32(28)19-25-9-5-15-35-25)36-20-22-10-11-23-7-2-3-8-24(23)16-22/h2-3,7-8,10-13,16-17,21,25H,4-6,9,14-15,18-20H2,1H3.
What are the key properties of 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole?
5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole has a molecular weight of 535.74 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 46096024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).