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

C22H28N4OS — CID 92866952

IUPAC(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2ccc(N3CCC[C@H](C(=O)NC4CCCC4)C3)nn2)cc1
InChIInChI=1S/C22H28N4OS/c1-16-8-10-19(11-9-16)28-21-13-12-20(24-25-21)26-14-4-5-17(15-26)22(27)23-18-6-2-3-7-18/h8-13,17-18H,2-7,14-15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyCNOOJBQAJBXKIK-KRWDZBQOSA-N
MW396.56 g/mol
LogP4.21
Rot. Bonds5

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

(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 92866952) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
PubChem CID92866952
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2ccc(N3CCC[C@H](C(=O)NC4CCCC4)C3)nn2)cc1
InChIInChI=1S/C22H28N4OS/c1-16-8-10-19(11-9-16)28-21-13-12-20(24-25-21)26-14-4-5-17(15-26)22(27)23-18-6-2-3-7-18/h8-13,17-18H,2-7,14-15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyCNOOJBQAJBXKIK-KRWDZBQOSA-N
XLogP4.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055740
N-cyclopentyl-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53004870
N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 46295707
(3S)-N-cyclopropyl-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055724
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46507687
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
CID 45031091
ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 92866970
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95065879
(3R)-N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310132
N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653402

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide (CID 92866952) is (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide is Cc1ccc(Sc2ccc(N3CCC[C@H](C(=O)NC4CCCC4)C3)nn2)cc1.
What is the InChIKey of (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is CNOOJBQAJBXKIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-8-10-19(11-9-16)28-21-13-12-20(24-25-21)26-14-4-5-17(15-26)22(27)23-18-6-2-3-7-18/h8-13,17-18H,2-7,14-15H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92866952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).