[4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

C31H40N4O2S — CID 59524889

IUPAC[4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C31H40N4O2S/c36-21-22-6-8-24(9-7-22)30-33-34-31(38-30)25-12-10-23(11-13-25)26-14-15-29(32-20-26)35-18-16-28(17-19-35)37-27-4-2-1-3-5-27/h10-15,20,22,24,27-28,36H,1-9,16-19,21H2
InChIKeyMIDNQVPATRJZSU-UHFFFAOYSA-N
MW532.75 g/mol
LogP6.85
Rot. Bonds7

About [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

[4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (PubChem CID 59524889) has the molecular formula C31H40N4O2S and a molecular weight of 532.75 g/mol. Its IUPAC name is [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
PubChem CID59524889
Molecular FormulaC31H40N4O2S
Molecular Weight532.75 g/mol
Exact Mass532.29
IUPAC Name[4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C31H40N4O2S/c36-21-22-6-8-24(9-7-22)30-33-34-31(38-30)25-12-10-23(11-13-25)26-14-15-29(32-20-26)35-18-16-28(17-19-35)37-27-4-2-1-3-5-27/h10-15,20,22,24,27-28,36H,1-9,16-19,21H2
InChIKeyMIDNQVPATRJZSU-UHFFFAOYSA-N
XLogP6.85
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The IUPAC name of [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (CID 59524889) is [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is OCC1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The InChIKey is MIDNQVPATRJZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2S/c36-21-22-6-8-24(9-7-22)30-33-34-31(38-30)25-12-10-23(11-13-25)26-14-15-29(32-20-26)35-18-16-28(17-19-35)37-27-4-2-1-3-5-27/h10-15,20,22,24,27-28,36H,1-9,16-19,21H2.
What are the key properties of [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
[4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol has a molecular weight of 532.75 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 59524889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).