[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C22H29ClN4OS — CID 120995354

IUPAC[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCC(N3CCNCC3)C2)c(C)c1.Cl
InChIInChI=1S/C22H28N4OS.ClH/c1-16-5-6-20(17(2)14-16)28-21-19(4-3-8-24-21)22(27)26-11-7-18(15-26)25-12-9-23-10-13-25;/h3-6,8,14,18,23H,7,9-13,15H2,1-2H3;1H
InChIKeyQQXBJGVTIKPFKG-UHFFFAOYSA-N
MW433.02 g/mol
LogP3.39
Rot. Bonds4

About [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995354) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995354
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC Name[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCC(N3CCNCC3)C2)c(C)c1.Cl
InChIInChI=1S/C22H28N4OS.ClH/c1-16-5-6-20(17(2)14-16)28-21-19(4-3-8-24-21)22(27)26-11-7-18(15-26)25-12-9-23-10-13-25;/h3-6,8,14,18,23H,7,9-13,15H2,1-2H3;1H
InChIKeyQQXBJGVTIKPFKG-UHFFFAOYSA-N
XLogP3.39
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 51153841
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
2-(2,4-dimethylphenyl)sulfanyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55848235
N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55949770
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38602740
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997656
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
2-(2,4-dimethylphenyl)sulfanyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]pyridine-3-carboxamide
CID 55484319
N-[1-[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655240

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995354) is [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cc1ccc(Sc2ncccc2C(=O)N2CCC(N3CCNCC3)C2)c(C)c1.Cl.
What is the InChIKey of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is QQXBJGVTIKPFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS.ClH/c1-16-5-6-20(17(2)14-16)28-21-19(4-3-8-24-21)22(27)26-11-7-18(15-26)25-12-9-23-10-13-25;/h3-6,8,14,18,23H,7,9-13,15H2,1-2H3;1H.
What are the key properties of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 433.02 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).