N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide

C22H30N4OS — CID 46295707

IUPACN-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2ccc(N3CCCC(C(=O)NCCC(C)C)C3)nn2)cc1
InChIInChI=1S/C22H30N4OS/c1-16(2)12-13-23-22(27)18-5-4-14-26(15-18)20-10-11-21(25-24-20)28-19-8-6-17(3)7-9-19/h6-11,16,18H,4-5,12-15H2,1-3H3,(H,23,27)
InChIKeyAIJRYTNKKZQFAA-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.31
Rot. Bonds7

About N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide

N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 46295707) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
PubChem CID46295707
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2ccc(N3CCCC(C(=O)NCCC(C)C)C3)nn2)cc1
InChIInChI=1S/C22H30N4OS/c1-16(2)12-13-23-22(27)18-5-4-14-26(15-18)20-10-11-21(25-24-20)28-19-8-6-17(3)7-9-19/h6-11,16,18H,4-5,12-15H2,1-3H3,(H,23,27)
InChIKeyAIJRYTNKKZQFAA-UHFFFAOYSA-N
XLogP4.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 92866952
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95065879
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46507687
(3R)-1-(6-propan-2-ylsulfanylpyridazin-3-yl)-N-propylpiperidine-3-carboxamide
CID 96538691
(3S)-N-(3-methylbutyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055658
(3S)-1-[6-(4-methylphenyl)pyridazin-3-yl]-N-pentylpiperidine-3-carboxamide
CID 93055793
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 6557857
N-[2-(4-methylphenoxy)ethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118608
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
CID 45031091
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 46295719

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide (CID 46295707) is N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide is Cc1ccc(Sc2ccc(N3CCCC(C(=O)NCCC(C)C)C3)nn2)cc1.
What is the InChIKey of N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is AIJRYTNKKZQFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16(2)12-13-23-22(27)18-5-4-14-26(15-18)20-10-11-21(25-24-20)28-19-8-6-17(3)7-9-19/h6-11,16,18H,4-5,12-15H2,1-3H3,(H,23,27).
What are the key properties of N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 46295707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).