5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C25H29ClN4OS — CID 171716123

IUPAC5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(C2CCC(c3ccc(Cl)cc3)CC2)nn1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29ClN4OS/c26-22-12-10-20(11-13-22)19-6-8-21(9-7-19)24-27-30(25(32)31-24)18-28-14-16-29(17-15-28)23-4-2-1-3-5-23/h1-5,10-13,19,21H,6-9,14-18H2
InChIKeyIJGKPNYYJDIHDL-UHFFFAOYSA-N
MW469.05 g/mol
LogP6.08
Rot. Bonds5

About 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 171716123) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID171716123
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(C2CCC(c3ccc(Cl)cc3)CC2)nn1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29ClN4OS/c26-22-12-10-20(11-13-22)19-6-8-21(9-7-19)24-27-30(25(32)31-24)18-28-14-16-29(17-15-28)23-4-2-1-3-5-23/h1-5,10-13,19,21H,6-9,14-18H2
InChIKeyIJGKPNYYJDIHDL-UHFFFAOYSA-N
XLogP6.08
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
2-cyclopropyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 47520325
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone
CID 55626921
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 47520514
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 30726446
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 171716123) is 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is S=c1oc(C2CCC(c3ccc(Cl)cc3)CC2)nn1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is IJGKPNYYJDIHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c26-22-12-10-20(11-13-22)19-6-8-21(9-7-19)24-27-30(25(32)31-24)18-28-14-16-29(17-15-28)23-4-2-1-3-5-23/h1-5,10-13,19,21H,6-9,14-18H2.
What are the key properties of 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 469.05 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)cyclohexyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 171716123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).