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

C24H26N4OS — CID 24644690

IUPAC[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1C
InChIInChI=1S/C24H26N4OS/c1-18-5-6-21(16-19(18)2)30-23-22(4-3-9-26-23)24(29)28-14-12-27(13-15-28)17-20-7-10-25-11-8-20/h3-11,16H,12-15,17H2,1-2H3
InChIKeyMVCQCYKKKUSDRW-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.20
Rot. Bonds5

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

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 24644690) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID24644690
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1C
InChIInChI=1S/C24H26N4OS/c1-18-5-6-21(16-19(18)2)30-23-22(4-3-9-26-23)24(29)28-14-12-27(13-15-28)17-20-7-10-25-11-8-20/h3-11,16H,12-15,17H2,1-2H3
InChIKeyMVCQCYKKKUSDRW-UHFFFAOYSA-N
XLogP4.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 24655057
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 24628420
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
N-[1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655239
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 134037313
(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790621
2-(3,4-dimethylphenyl)sulfanyl-N-[1-(furan-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24660892

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 24644690) is [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is Cc1ccc(Sc2ncccc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is MVCQCYKKKUSDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-18-5-6-21(16-19(18)2)30-23-22(4-3-9-26-23)24(29)28-14-12-27(13-15-28)17-20-7-10-25-11-8-20/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 418.57 g/mol, XLogP of 4.20, 5 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-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24644690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).