1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone

C25H29N3O2S — CID 1176183

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4c(C)ccc(C)c4cc3C)CC2)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-5-6-18(2)24-22(17)15-19(3)25(26-24)31-16-23(29)28-13-11-27(12-14-28)20-7-9-21(30-4)10-8-20/h5-10,15H,11-14,16H2,1-4H3
InChIKeyWFOQRPJLZZPXOO-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone (PubChem CID 1176183) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
PubChem CID1176183
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4c(C)ccc(C)c4cc3C)CC2)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-5-6-18(2)24-22(17)15-19(3)25(26-24)31-16-23(29)28-13-11-27(12-14-28)20-7-9-21(30-4)10-8-20/h5-10,15H,11-14,16H2,1-4H3
InChIKeyWFOQRPJLZZPXOO-UHFFFAOYSA-N
XLogP4.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2664059
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917621
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395871
2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46357691
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 31131405

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone (CID 1176183) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone is COc1ccc(N2CCN(C(=O)CSc3nc4c(C)ccc(C)c4cc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is WFOQRPJLZZPXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-5-6-18(2)24-22(17)15-19(3)25(26-24)31-16-23(29)28-13-11-27(12-14-28)20-7-9-21(30-4)10-8-20/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 435.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1176183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).