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

C27H40N4OS — CID 59525058

IUPAC[4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(N4CCN(CCC5CCCCC5)CC4)cc3)s2)CC1
InChIInChI=1S/C27H40N4OS/c32-20-22-6-8-23(9-7-22)26-28-29-27(33-26)24-10-12-25(13-11-24)31-18-16-30(17-19-31)15-14-21-4-2-1-3-5-21/h10-13,21-23,32H,1-9,14-20H2
InChIKeyWGYHYXQVNCRZHT-UHFFFAOYSA-N
MW468.71 g/mol
LogP5.56
Rot. Bonds7

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

[4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (PubChem CID 59525058) has the molecular formula C27H40N4OS and a molecular weight of 468.71 g/mol. Its IUPAC name is [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
PubChem CID59525058
Molecular FormulaC27H40N4OS
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name[4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(N4CCN(CCC5CCCCC5)CC4)cc3)s2)CC1
InChIInChI=1S/C27H40N4OS/c32-20-22-6-8-23(9-7-22)26-28-29-27(33-26)24-10-12-25(13-11-24)31-18-16-30(17-19-31)15-14-21-4-2-1-3-5-21/h10-13,21-23,32H,1-9,14-20H2
InChIKeyWGYHYXQVNCRZHT-UHFFFAOYSA-N
XLogP5.56
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.56
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-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The IUPAC name of [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (CID 59525058) is [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is OCC1CCC(c2nnc(-c3ccc(N4CCN(CCC5CCCCC5)CC4)cc3)s2)CC1.
What is the InChIKey of [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The InChIKey is WGYHYXQVNCRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4OS/c32-20-22-6-8-23(9-7-22)26-28-29-27(33-26)24-10-12-25(13-11-24)31-18-16-30(17-19-31)15-14-21-4-2-1-3-5-21/h10-13,21-23,32H,1-9,14-20H2.
What are the key properties of [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
[4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol has a molecular weight of 468.71 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 59525058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).