1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole

C15H21N3O2S — CID 81456225

IUPAC1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole
SMILESCn1c(CC2CCCNC2)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H21N3O2S/c1-18-14-6-5-12(21(2,19)20)9-13(14)17-15(18)8-11-4-3-7-16-10-11/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyIQIYWKDXIBBUNZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.52
Rot. Bonds3

About 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole

1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole (PubChem CID 81456225) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole
PubChem CID81456225
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole
SMILESCn1c(CC2CCCNC2)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H21N3O2S/c1-18-14-6-5-12(21(2,19)20)9-13(14)17-15(18)8-11-4-3-7-16-10-11/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyIQIYWKDXIBBUNZ-UHFFFAOYSA-N
XLogP1.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 81456118
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazol-5-ol
CID 83858071
1,4,5-trimethyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 84636844
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
CID 70545396
6-chloro-1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole
CID 84633641
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazol-5-ol
CID 83858069
1-cyclopropyl-1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethanamine
CID 81455811
1-cyclopropyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 62689106
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
1,3-dimethyl-5-(piperidin-3-ylmethyl)benzimidazol-2-one
CID 82500378
1-methyl-2-(4-methylpiperidin-4-yl)-5-methylsulfonylbenzimidazole
CID 81456723

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole?
The IUPAC name of 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole (CID 81456225) is 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole?
The canonical SMILES for 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole is Cn1c(CC2CCCNC2)nc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole?
The InChIKey is IQIYWKDXIBBUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-18-14-6-5-12(21(2,19)20)9-13(14)17-15(18)8-11-4-3-7-16-10-11/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole?
1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole has a molecular weight of 307.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole is sourced from PubChem (CID 81456225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).