[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol

C27H34N6O2S — CID 59524885

IUPAC[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol
SMILESOCC1CN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1
InChIInChI=1S/C27H34N6O2S/c34-18-19-16-33(17-19)27-31-30-25(36-27)21-8-6-20(7-9-21)22-14-28-26(29-15-22)32-12-10-24(11-13-32)35-23-4-2-1-3-5-23/h6-9,14-15,19,23-24,34H,1-5,10-13,16-18H2
InChIKeyQWSCHCMALSFSJU-UHFFFAOYSA-N
MW506.68 g/mol
LogP4.41
Rot. Bonds7

About [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol

[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol (PubChem CID 59524885) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol
PubChem CID59524885
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol
SMILESOCC1CN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1
InChIInChI=1S/C27H34N6O2S/c34-18-19-16-33(17-19)27-31-30-25(36-27)21-8-6-20(7-9-21)22-14-28-26(29-15-22)32-12-10-24(11-13-32)35-23-4-2-1-3-5-23/h6-9,14-15,19,23-24,34H,1-5,10-13,16-18H2
InChIKeyQWSCHCMALSFSJU-UHFFFAOYSA-N
XLogP4.41
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol?
The IUPAC name of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol (CID 59524885) is [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol?
The canonical SMILES for [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol is OCC1CN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1.
What is the InChIKey of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol?
The InChIKey is QWSCHCMALSFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c34-18-19-16-33(17-19)27-31-30-25(36-27)21-8-6-20(7-9-21)22-14-28-26(29-15-22)32-12-10-24(11-13-32)35-23-4-2-1-3-5-23/h6-9,14-15,19,23-24,34H,1-5,10-13,16-18H2.
What are the key properties of [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol?
[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol has a molecular weight of 506.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidin-3-yl]methanol is sourced from PubChem (CID 59524885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).