1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide

C26H41N3O3S — CID 51960514

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1
InChIInChI=1S/C26H41N3O3S/c1-20-16-21(2)19-28(18-20)13-4-3-12-27-26(30)23-10-14-29(15-11-23)33(31,32)25-9-8-22-6-5-7-24(22)17-25/h8-9,17,20-21,23H,3-7,10-16,18-19H2,1-2H3,(H,27,30)/t20-,21-/m1/s1
InChIKeyCKYHERCRILDXBA-NHCUHLMSSA-N
MW475.70 g/mol
LogP3.45
Rot. Bonds8

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide (PubChem CID 51960514) has the molecular formula C26H41N3O3S and a molecular weight of 475.70 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide
PubChem CID51960514
Molecular FormulaC26H41N3O3S
Molecular Weight475.70 g/mol
Exact Mass475.29
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1
InChIInChI=1S/C26H41N3O3S/c1-20-16-21(2)19-28(18-20)13-4-3-12-27-26(30)23-10-14-29(15-11-23)33(31,32)25-9-8-22-6-5-7-24(22)17-25/h8-9,17,20-21,23H,3-7,10-16,18-19H2,1-2H3,(H,27,30)/t20-,21-/m1/s1
InChIKeyCKYHERCRILDXBA-NHCUHLMSSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-piperidin-1-ylpropyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 27743802
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55781972
N-(2-aminoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 119385439
N-[2-(methylamino)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 119502196
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55717991
1-(benzenesulfonyl)-N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
CID 55723351
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55953557
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55720513
1-(4-methylphenyl)sulfonyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 100650018
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylsulfonylpiperidine-4-carboxamide
CID 146154894
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 25358979
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide (CID 51960514) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide is C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide?
The InChIKey is CKYHERCRILDXBA-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H41N3O3S/c1-20-16-21(2)19-28(18-20)13-4-3-12-27-26(30)23-10-14-29(15-11-23)33(31,32)25-9-8-22-6-5-7-24(22)17-25/h8-9,17,20-21,23H,3-7,10-16,18-19H2,1-2H3,(H,27,30)/t20-,21-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide has a molecular weight of 475.70 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 51960514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).