[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

C26H38N4OS — CID 59525093

IUPAC[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESCC1CCC(N2CCN(c3ccc(-c4nnc(C5CCC(CO)CC5)s4)cc3)CC2)CC1
InChIInChI=1S/C26H38N4OS/c1-19-2-10-23(11-3-19)29-14-16-30(17-15-29)24-12-8-22(9-13-24)26-28-27-25(32-26)21-6-4-20(18-31)5-7-21/h8-9,12-13,19-21,23,31H,2-7,10-11,14-18H2,1H3
InChIKeyWZYASSJGTQKOFU-UHFFFAOYSA-N
MW454.68 g/mol
LogP5.17
Rot. Bonds5

About [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (PubChem CID 59525093) has the molecular formula C26H38N4OS and a molecular weight of 454.68 g/mol. Its IUPAC name is [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
PubChem CID59525093
Molecular FormulaC26H38N4OS
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESCC1CCC(N2CCN(c3ccc(-c4nnc(C5CCC(CO)CC5)s4)cc3)CC2)CC1
InChIInChI=1S/C26H38N4OS/c1-19-2-10-23(11-3-19)29-14-16-30(17-15-29)24-12-8-22(9-13-24)26-28-27-25(32-26)21-6-4-20(18-31)5-7-21/h8-9,12-13,19-21,23,31H,2-7,10-11,14-18H2,1H3
InChIKeyWZYASSJGTQKOFU-UHFFFAOYSA-N
XLogP5.17
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The IUPAC name of [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (CID 59525093) is [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is CC1CCC(N2CCN(c3ccc(-c4nnc(C5CCC(CO)CC5)s4)cc3)CC2)CC1.
What is the InChIKey of [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The InChIKey is WZYASSJGTQKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4OS/c1-19-2-10-23(11-3-19)29-14-16-30(17-15-29)24-12-8-22(9-13-24)26-28-27-25(32-26)21-6-4-20(18-31)5-7-21/h8-9,12-13,19-21,23,31H,2-7,10-11,14-18H2,1H3.
What are the key properties of [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol has a molecular weight of 454.68 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 59525093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).