N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide

C22H35N3O3S — CID 47042053

IUPACN-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(Cc2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1
InChIInChI=1S/C22H35N3O3S/c1-17-12-18(2)15-24(14-17)16-20-6-4-19(5-7-20)13-23-22(26)21-8-10-25(11-9-21)29(3,27)28/h4-7,17-18,21H,8-16H2,1-3H3,(H,23,26)
InChIKeyQNDZLZULGKAQFG-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.45
Rot. Bonds6

About N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 47042053) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID47042053
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC NameN-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(Cc2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1
InChIInChI=1S/C22H35N3O3S/c1-17-12-18(2)15-24(14-17)16-20-6-4-19(5-7-20)13-23-22(26)21-8-10-25(11-9-21)29(3,27)28/h4-7,17-18,21H,8-16H2,1-3H3,(H,23,26)
InChIKeyQNDZLZULGKAQFG-UHFFFAOYSA-N
XLogP2.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
cis-(1S,2R)-N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 99845322
(3S)-1-acetyl-N-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 100853149
(2S,4S)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120633174
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 92506301
4-(cyclopropanecarbonylamino)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 60515869
N-[(3-chlorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603278
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 47042015
1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917763
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 30087660
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 36527366
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55742784

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 47042053) is N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide is CC1CC(C)CN(Cc2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1.
What is the InChIKey of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is QNDZLZULGKAQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-17-12-18(2)15-24(14-17)16-20-6-4-19(5-7-20)13-23-22(26)21-8-10-25(11-9-21)29(3,27)28/h4-7,17-18,21H,8-16H2,1-3H3,(H,23,26).
What are the key properties of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 47042053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).