N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C24H39N3O3S — CID 99949522

IUPACN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)CC2)c1
InChIInChI=1S/C24H39N3O3S/c1-19-6-4-7-22(15-19)18-31(29,30)27-12-8-23(9-13-27)24(28)25-10-5-11-26-16-20(2)14-21(3)17-26/h4,6-7,15,20-21,23H,5,8-14,16-18H2,1-3H3,(H,25,28)/t20-,21-/m0/s1
InChIKeyBGTATPUVDXEKNH-SFTDATJTSA-N
MW449.66 g/mol
LogP3.02
Rot. Bonds8

About N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 99949522) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID99949522
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)CC2)c1
InChIInChI=1S/C24H39N3O3S/c1-19-6-4-7-22(15-19)18-31(29,30)27-12-8-23(9-13-27)24(28)25-10-5-11-26-16-20(2)14-21(3)17-26/h4,6-7,15,20-21,23H,5,8-14,16-18H2,1-3H3,(H,25,28)/t20-,21-/m0/s1
InChIKeyBGTATPUVDXEKNH-SFTDATJTSA-N
XLogP3.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 53.02
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

1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772307
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46771864
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
CID 95880409
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 99949522) is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)CC2)c1.
What is the InChIKey of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is BGTATPUVDXEKNH-SFTDATJTSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-19-6-4-7-22(15-19)18-31(29,30)27-12-8-23(9-13-27)24(28)25-10-5-11-26-16-20(2)14-21(3)17-26/h4,6-7,15,20-21,23H,5,8-14,16-18H2,1-3H3,(H,25,28)/t20-,21-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 449.66 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 99949522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).