N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide

C22H32N4O3S — CID 78816298

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCn2nc(C)cc2C)(c2ccccc2)CC1
InChIInChI=1S/C22H32N4O3S/c1-4-30(28,29)25-15-11-22(12-16-25,20-9-6-5-7-10-20)21(27)23-13-8-14-26-19(3)17-18(2)24-26/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H,23,27)
InChIKeyOFQHCEMRCSOMJC-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.39
Rot. Bonds8

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide (PubChem CID 78816298) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
PubChem CID78816298
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCn2nc(C)cc2C)(c2ccccc2)CC1
InChIInChI=1S/C22H32N4O3S/c1-4-30(28,29)25-15-11-22(12-16-25,20-9-6-5-7-10-20)21(27)23-13-8-14-26-19(3)17-18(2)24-26/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H,23,27)
InChIKeyOFQHCEMRCSOMJC-UHFFFAOYSA-N
XLogP2.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78815994
1-ethylsulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-phenylpiperidine-4-carboxamide
CID 78837890
N-(3-cyclohexyloxypropyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78840882
1-ethylsulfonyl-N-[2-(3-methylphenoxy)ethyl]-4-phenylpiperidine-4-carboxamide
CID 78816447
1-ethylsulfonyl-4-phenyl-N-prop-2-enylpiperidine-4-carboxamide
CID 78816036
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-phenyl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90503060
1-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119266857
1-ethylsulfonyl-4-phenyl-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 78841149
1-acetyl-N-butyl-4-phenylpiperidine-4-carboxamide
CID 39889707
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide (CID 78816298) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCCCn2nc(C)cc2C)(c2ccccc2)CC1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is OFQHCEMRCSOMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-30(28,29)25-15-11-22(12-16-25,20-9-6-5-7-10-20)21(27)23-13-8-14-26-19(3)17-18(2)24-26/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 78816298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).