[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

C27H34N4O3S — CID 55497897

IUPAC[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1cc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C27H34N4O3S/c1-18-10-13-31(14-11-18)35(33,34)25-16-22(15-19(2)20(25)3)27(32)30-12-6-7-21(17-30)26-28-23-8-4-5-9-24(23)29-26/h4-5,8-9,15-16,18,21H,6-7,10-14,17H2,1-3H3,(H,28,29)
InChIKeyKVFTXGPYGDFQGB-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.62
Rot. Bonds4

About [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 55497897) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID55497897
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1cc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C27H34N4O3S/c1-18-10-13-31(14-11-18)35(33,34)25-16-22(15-19(2)20(25)3)27(32)30-12-6-7-21(17-30)26-28-23-8-4-5-9-24(23)29-26/h4-5,8-9,15-16,18,21H,6-7,10-14,17H2,1-3H3,(H,28,29)
InChIKeyKVFTXGPYGDFQGB-UHFFFAOYSA-N
XLogP4.62
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 42932458
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55497694
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
5-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-3-chloro-1H-pyridin-2-one
CID 56908564
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95897770
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70782693
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51928971

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 55497897) is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is Cc1cc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is KVFTXGPYGDFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18-10-13-31(14-11-18)35(33,34)25-16-22(15-19(2)20(25)3)27(32)30-12-6-7-21(17-30)26-28-23-8-4-5-9-24(23)29-26/h4-5,8-9,15-16,18,21H,6-7,10-14,17H2,1-3H3,(H,28,29).
What are the key properties of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 494.66 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 55497897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).