3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

C29H48N2O2S2 — CID 15230513

IUPAC3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESCC(C)(C)c1cc(SCCSCCC(=O)N2CCC(N3CCCCC3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H48N2O2S2/c1-28(2,3)24-20-23(21-25(27(24)33)29(4,5)6)35-19-18-34-17-12-26(32)31-15-10-22(11-16-31)30-13-8-7-9-14-30/h20-22,33H,7-19H2,1-6H3
InChIKeyRVPVJNIAYZVKAC-UHFFFAOYSA-N
MW520.85 g/mol
LogP6.68
Rot. Bonds8

About 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 15230513) has the molecular formula C29H48N2O2S2 and a molecular weight of 520.85 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID15230513
Molecular FormulaC29H48N2O2S2
Molecular Weight520.85 g/mol
Exact Mass520.32
IUPAC Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESCC(C)(C)c1cc(SCCSCCC(=O)N2CCC(N3CCCCC3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H48N2O2S2/c1-28(2,3)24-20-23(21-25(27(24)33)29(4,5)6)35-19-18-34-17-12-26(32)31-15-10-22(11-16-31)30-13-8-7-9-14-30/h20-22,33H,7-19H2,1-6H3
InChIKeyRVPVJNIAYZVKAC-UHFFFAOYSA-N
XLogP6.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one 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

Acetamide, N-(2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)hexyl)-
CID 3021216
3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-N,N-dicyclohexylpropanamide
CID 9826140
3-(3,5-Ditert-butyl-4-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 9886840
N-Methyl-2-(3,5-di-tert-butyl-4-hydroxyphenylthio)-succinimide
CID 13547657
N-n-Butyl-2-(3,5-di-tert-butyl-4-hydroxyphenylthio)succinimide
CID 13547658
N-Dodecyl-2-(3,5-di-tert-butyl-4-hydroxyphenylthio)succinimide
CID 13547659
N-Cyclohexyl-2-(3,5-di-tert-butyl-4-hydroxyphenylthio)-succinimide
CID 13547661
3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxylphenyl]thio]-N-(1-methylethyl)-N-(phenylmethyl)propanamide
CID 14479947
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide
CID 14986566
3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-N-tricyclo[3.3.1.13,7]dec-2-yl propanamide
CID 14986570
6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide
CID 14994078

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (CID 15230513) is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is CC(C)(C)c1cc(SCCSCCC(=O)N2CCC(N3CCCCC3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is RVPVJNIAYZVKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O2S2/c1-28(2,3)24-20-23(21-25(27(24)33)29(4,5)6)35-19-18-34-17-12-26(32)31-15-10-22(11-16-31)30-13-8-7-9-14-30/h20-22,33H,7-19H2,1-6H3.
What are the key properties of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 520.85 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 15230513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).