1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone

C25H33N3O2S — CID 45249744

IUPAC1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)Cc3ccc(SC)cc3)C2)CC1
InChIInChI=1S/C25H33N3O2S/c1-30-24-8-4-3-7-23(24)27-16-14-26(15-17-27)21-6-5-13-28(19-21)25(29)18-20-9-11-22(31-2)12-10-20/h3-4,7-12,21H,5-6,13-19H2,1-2H3
InChIKeySUOCSXPLHYQSAP-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.77
Rot. Bonds6

About 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone (PubChem CID 45249744) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
PubChem CID45249744
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)Cc3ccc(SC)cc3)C2)CC1
InChIInChI=1S/C25H33N3O2S/c1-30-24-8-4-3-7-23(24)27-16-14-26(15-17-27)21-6-5-13-28(19-21)25(29)18-20-9-11-22(31-2)12-10-20/h3-4,7-12,21H,5-6,13-19H2,1-2H3
InChIKeySUOCSXPLHYQSAP-UHFFFAOYSA-N
XLogP3.77
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 25274910
1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 42519173
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 24719056
3-(3-fluorophenyl)-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 45200463
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42287191
cyclobutyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 24719059
cyclohexyl-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42567976
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 24791105
[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 42101485
(2-chlorophenyl)-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288079
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 45175750
(Z)-2-fluoro-1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 42532617

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone (CID 45249744) is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone is COc1ccccc1N1CCN(C2CCCN(C(=O)Cc3ccc(SC)cc3)C2)CC1.
What is the InChIKey of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The InChIKey is SUOCSXPLHYQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-30-24-8-4-3-7-23(24)27-16-14-26(15-17-27)21-6-5-13-28(19-21)25(29)18-20-9-11-22(31-2)12-10-20/h3-4,7-12,21H,5-6,13-19H2,1-2H3.
What are the key properties of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone has a molecular weight of 439.63 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 45249744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).