5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole

C40H53F3N8S2 — CID 71187155

IUPAC5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole
SMILESFc1ccc(-c2nsc(N3CCN(CCC4CCCCC4)CC3)n2)cc1F.Fc1cccc(-c2nsc(N3CCN(CCC4CCCCC4)CC3)n2)c1
InChIInChI=1S/C20H26F2N4S.C20H27FN4S/c21-17-7-6-16(14-18(17)22)19-23-20(27-24-19)26-12-10-25(11-13-26)9-8-15-4-2-1-3-5-15;21-18-8-4-7-17(15-18)19-22-20(26-23-19)25-13-11-24(12-14-25)10-9-16-5-2-1-3-6-16/h6-7,14-15H,1-5,8-13H2;4,7-8,15-16H,1-3,5-6,9-14H2
InChIKeyGGIFZDHRCJSQLZ-UHFFFAOYSA-N
MW767.05 g/mol
LogP9.01
Rot. Bonds10

About 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole

5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole (PubChem CID 71187155) has the molecular formula C40H53F3N8S2 and a molecular weight of 767.05 g/mol. Its IUPAC name is 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole
PubChem CID71187155
Molecular FormulaC40H53F3N8S2
Molecular Weight767.05 g/mol
Exact Mass766.38
IUPAC Name5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole
SMILESFc1ccc(-c2nsc(N3CCN(CCC4CCCCC4)CC3)n2)cc1F.Fc1cccc(-c2nsc(N3CCN(CCC4CCCCC4)CC3)n2)c1
InChIInChI=1S/C20H26F2N4S.C20H27FN4S/c21-17-7-6-16(14-18(17)22)19-23-20(27-24-19)26-12-10-25(11-13-26)9-8-15-4-2-1-3-5-15;21-18-8-4-7-17(15-18)19-22-20(26-23-19)25-13-11-24(12-14-25)10-9-16-5-2-1-3-6-16/h6-7,14-15H,1-5,8-13H2;4,7-8,15-16H,1-3,5-6,9-14H2
InChIKeyGGIFZDHRCJSQLZ-UHFFFAOYSA-N
XLogP9.01
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.05
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole (CID 71187155) is 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole is Fc1ccc(-c2nsc(N3CCN(CCC4CCCCC4)CC3)n2)cc1F.Fc1cccc(-c2nsc(N3CCN(CCC4CCCCC4)CC3)n2)c1.
What is the InChIKey of 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
The InChIKey is GGIFZDHRCJSQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4S.C20H27FN4S/c21-17-7-6-16(14-18(17)22)19-23-20(27-24-19)26-12-10-25(11-13-26)9-8-15-4-2-1-3-5-15;21-18-8-4-7-17(15-18)19-22-20(26-23-19)25-13-11-24(12-14-25)10-9-16-5-2-1-3-6-16/h6-7,14-15H,1-5,8-13H2;4,7-8,15-16H,1-3,5-6,9-14H2.
What are the key properties of 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole has a molecular weight of 767.05 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3,4-difluorophenyl)-1,2,4-thiadiazole;5-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 71187155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).