1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

C21H33N3O4S — CID 92506301

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-16-12-17(2)15-24(14-16)29(26,27)23-10-8-19(9-11-23)21(25)22-13-18-4-6-20(28-3)7-5-18/h4-7,16-17,19H,8-15H2,1-3H3,(H,22,25)/t16-,17+
InChIKeyJTDVKSUBCRDVNM-CALCHBBNSA-N
MW423.58 g/mol
LogP2.25
Rot. Bonds6

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 92506301) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID92506301
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-16-12-17(2)15-24(14-16)29(26,27)23-10-8-19(9-11-23)21(25)22-13-18-4-6-20(28-3)7-5-18/h4-7,16-17,19H,8-15H2,1-3H3,(H,22,25)/t16-,17+
InChIKeyJTDVKSUBCRDVNM-CALCHBBNSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3445741
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47042053
1-(4-methoxyphenyl)sulfonyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 133167706
N-[(2,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 6624432
1-(cyclopent-3-ene-1-carbonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 131894163
N-[(4-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 7959643
1-(2-cyclopentylcyclopropanecarbonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 154842260
1-(1H-imidazol-5-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 6621880
1-[(2S)-2-aminopropanoyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309414
N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113004350
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 92506301) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is JTDVKSUBCRDVNM-CALCHBBNSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16-12-17(2)15-24(14-16)29(26,27)23-10-8-19(9-11-23)21(25)22-13-18-4-6-20(28-3)7-5-18/h4-7,16-17,19H,8-15H2,1-3H3,(H,22,25)/t16-,17+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 92506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).