N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide

C25H33N3O2S — CID 55949770

IUPACN-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1
InChIInChI=1S/C25H33N3O2S/c1-5-6-14-27(4)24(29)20-11-15-28(16-12-20)25(30)21-8-7-13-26-23(21)31-22-10-9-18(2)17-19(22)3/h7-10,13,17,20H,5-6,11-12,14-16H2,1-4H3
InChIKeyBQROFVZEEXHPGQ-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.96
Rot. Bonds7

About N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide (PubChem CID 55949770) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide
PubChem CID55949770
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1
InChIInChI=1S/C25H33N3O2S/c1-5-6-14-27(4)24(29)20-11-15-28(16-12-20)25(30)21-8-7-13-26-23(21)31-22-10-9-18(2)17-19(22)3/h7-10,13,17,20H,5-6,11-12,14-16H2,1-4H3
InChIKeyBQROFVZEEXHPGQ-UHFFFAOYSA-N
XLogP4.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 51153841
N-butyl-N-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperidine-4-carboxamide
CID 55862307
N-butyl-1-(6-chloroquinoline-8-carbonyl)-N-methylpiperidine-4-carboxamide
CID 55950411
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995354
2-(2,4-dimethylphenyl)sulfanyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55848235
2-(2,4-dimethylphenyl)sulfanyl-N,N-diethylpyridine-3-carboxamide
CID 52895221
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38602740
N-butyl-N-methyl-1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 55980139
6-[4-[butyl(methyl)carbamoyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181833
N-[1-[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655240

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide (CID 55949770) is N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1.
What is the InChIKey of N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is BQROFVZEEXHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-5-6-14-27(4)24(29)20-11-15-28(16-12-20)25(30)21-8-7-13-26-23(21)31-22-10-9-18(2)17-19(22)3/h7-10,13,17,20H,5-6,11-12,14-16H2,1-4H3.
What are the key properties of N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55949770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).