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

C25H27N3O2S — CID 38602740

IUPAC[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cccnc3Sc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C25H27N3O2S/c1-18-9-10-23(19(2)16-18)31-24-22(8-5-11-26-24)25(29)28-14-12-27(13-15-28)20-6-4-7-21(17-20)30-3/h4-11,16-17H,12-15H2,1-3H3
InChIKeySGOQLQIQPGLWQV-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.82
Rot. Bonds5

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

[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 38602740) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID38602740
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cccnc3Sc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C25H27N3O2S/c1-18-9-10-23(19(2)16-18)31-24-22(8-5-11-26-24)25(29)28-14-12-27(13-15-28)20-6-4-7-21(17-20)30-3/h4-11,16-17H,12-15H2,1-3H3
InChIKeySGOQLQIQPGLWQV-UHFFFAOYSA-N
XLogP4.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
(2-chloro-3-pyridinyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9372250
methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 51153841
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38603197
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylethanone
CID 50834410
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
(2-hydroxy-5-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17421447
(2-hydroxy-4-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398097
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 38602740) is [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cccnc3Sc3ccc(C)cc3C)CC2)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SGOQLQIQPGLWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-18-9-10-23(19(2)16-18)31-24-22(8-5-11-26-24)25(29)28-14-12-27(13-15-28)20-6-4-7-21(17-20)30-3/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 433.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38602740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).