1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol

C23H38N2OS — CID 3274739

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol
SMILESCC1CC(OCC(S)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H38N2OS/c1-19-13-21(15-23(2,3)14-19)26-18-22(27)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,27H,9-18H2,1-3H3
InChIKeyWLDZQMGFZFFYMS-UHFFFAOYSA-N
MW390.64 g/mol
LogP4.33
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol

1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol (PubChem CID 3274739) has the molecular formula C23H38N2OS and a molecular weight of 390.64 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol
PubChem CID3274739
Molecular FormulaC23H38N2OS
Molecular Weight390.64 g/mol
Exact Mass390.27
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol
SMILESCC1CC(OCC(S)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H38N2OS/c1-19-13-21(15-23(2,3)14-19)26-18-22(27)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,27H,9-18H2,1-3H3
InChIKeyWLDZQMGFZFFYMS-UHFFFAOYSA-N
XLogP4.33
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
1-Benzyl-4-(3-cyclohexyloxypropyl)piperazine
CID 172459117
1-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-3-(3,3,5-trimethyl-cyclohexyloxy)-propane-2-thiol
CID 606278
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol
CID 2892075
2-[4-(2-Fluorophenyl)-1-piperazinyl]-1-{[(3,3,5-trimethylcyclohexyl)oxy]methyl}ethyl hydrosulfide
CID 3291240
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1034110
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1039060
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1228139
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 6548542
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087430
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087435
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087442

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol (CID 3274739) is 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol is CC1CC(OCC(S)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol?
The InChIKey is WLDZQMGFZFFYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2OS/c1-19-13-21(15-23(2,3)14-19)26-18-22(27)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,27H,9-18H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol?
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol has a molecular weight of 390.64 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropane-2-thiol is sourced from PubChem (CID 3274739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).