[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone

C26H32N4O3S — CID 124769804

IUPAC[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)C2)C1
InChIInChI=1S/C26H32N4O3S/c1-18-13-19(2)16-29(15-18)26(31)21-9-6-12-30(17-21)34(32,33)22-10-11-23-24(14-22)28-25(27-23)20-7-4-3-5-8-20/h3-5,7-8,10-11,14,18-19,21H,6,9,12-13,15-17H2,1-2H3,(H,27,28)/t18-,19-,21+/m1/s1
InChIKeyAQJJMMXPYUBFHM-SBHAEUEKSA-N
MW480.63 g/mol
LogP4.14
Rot. Bonds4

About [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone (PubChem CID 124769804) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone
PubChem CID124769804
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)C2)C1
InChIInChI=1S/C26H32N4O3S/c1-18-13-19(2)16-29(15-18)26(31)21-9-6-12-30(17-21)34(32,33)22-10-11-23-24(14-22)28-25(27-23)20-7-4-3-5-8-20/h3-5,7-8,10-11,14,18-19,21H,6,9,12-13,15-17H2,1-2H3,(H,27,28)/t18-,19-,21+/m1/s1
InChIKeyAQJJMMXPYUBFHM-SBHAEUEKSA-N
XLogP4.14
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidine-3-carboxamide
CID 6624076
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone
CID 3681395
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 90096563
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone (CID 124769804) is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone is C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)C2)C1.
What is the InChIKey of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone?
The InChIKey is AQJJMMXPYUBFHM-SBHAEUEKSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18-13-19(2)16-29(15-18)26(31)21-9-6-12-30(17-21)34(32,33)22-10-11-23-24(14-22)28-25(27-23)20-7-4-3-5-8-20/h3-5,7-8,10-11,14,18-19,21H,6,9,12-13,15-17H2,1-2H3,(H,27,28)/t18-,19-,21+/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone?
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone has a molecular weight of 480.63 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124769804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).