[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C23H24N4OS — CID 55331030

IUPAC[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C23H24N4OS/c1-17-8-9-19(16-18(17)2)29-22-20(6-5-11-25-22)23(28)27-14-12-26(13-15-27)21-7-3-4-10-24-21/h3-11,16H,12-15H2,1-2H3
InChIKeyZTEDSBTZTCKAOO-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.21
Rot. Bonds4

About [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 55331030) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID55331030
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C23H24N4OS/c1-17-8-9-19(16-18(17)2)29-22-20(6-5-11-25-22)23(28)27-14-12-26(13-15-27)21-7-3-4-10-24-21/h3-11,16H,12-15H2,1-2H3
InChIKeyZTEDSBTZTCKAOO-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 24628420
1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 24655057
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 24644690
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
N-[1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655239
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
(2-methylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 801097
2-(3,4-dimethylphenyl)sulfanyl-N-[1-(furan-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24660892
(2-methylsulfanyl-3-pyridinyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023433
1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 55331030) is [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccccn3)CC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZTEDSBTZTCKAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-17-8-9-19(16-18(17)2)29-22-20(6-5-11-25-22)23(28)27-14-12-26(13-15-27)21-7-3-4-10-24-21/h3-11,16H,12-15H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 404.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 55331030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).