[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

C23H35N3O3S — CID 174545814

IUPAC[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCSc1ccc(N2CCN(CCC3CCN(OC(=O)C(C)(C)C)CC3)CC2=O)cc1
InChIInChI=1S/C23H35N3O3S/c1-23(2,3)22(28)29-25-13-10-18(11-14-25)9-12-24-15-16-26(21(27)17-24)19-5-7-20(30-4)8-6-19/h5-8,18H,9-17H2,1-4H3
InChIKeyLYEOPDALTHSBAM-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.66
Rot. Bonds6

About [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174545814) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174545814
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCSc1ccc(N2CCN(CCC3CCN(OC(=O)C(C)(C)C)CC3)CC2=O)cc1
InChIInChI=1S/C23H35N3O3S/c1-23(2,3)22(28)29-25-13-10-18(11-14-25)9-12-24-15-16-26(21(27)17-24)19-5-7-20(30-4)8-6-19/h5-8,18H,9-17H2,1-4H3
InChIKeyLYEOPDALTHSBAM-UHFFFAOYSA-N
XLogP3.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545815
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 143388346
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
1-(4-methylphenyl)-4-(4-methylsulfanylbenzoyl)piperazin-2-one
CID 70756809
N-[(1-methylpiperidin-4-yl)methyl]-4-methylsulfanylaniline
CID 62655952
[4-[4-[2-[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 143388321
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
4-[2-(1,4-dioxan-2-yl)ethyl]-1-phenylpiperazin-2-one
CID 138808202
[4-(2-propoxyethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174949673

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174545814) is [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is CSc1ccc(N2CCN(CCC3CCN(OC(=O)C(C)(C)C)CC3)CC2=O)cc1.
What is the InChIKey of [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LYEOPDALTHSBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-23(2,3)22(28)29-25-13-10-18(11-14-25)9-12-24-15-16-26(21(27)17-24)19-5-7-20(30-4)8-6-19/h5-8,18H,9-17H2,1-4H3.
What are the key properties of [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 433.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174545814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).