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

C30H39N5O2S — CID 59524857

IUPAC[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H39N5O2S/c36-20-21-6-8-23(9-7-21)28-33-34-29(38-28)24-12-10-22(11-13-24)25-18-31-30(32-19-25)35-16-14-27(15-17-35)37-26-4-2-1-3-5-26/h10-13,18-19,21,23,26-27,36H,1-9,14-17,20H2
InChIKeyICZHSMPJDVMBAY-UHFFFAOYSA-N
MW533.74 g/mol
LogP6.25
Rot. Bonds7

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

[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (PubChem CID 59524857) has the molecular formula C30H39N5O2S and a molecular weight of 533.74 g/mol. Its IUPAC name is [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
PubChem CID59524857
Molecular FormulaC30H39N5O2S
Molecular Weight533.74 g/mol
Exact Mass533.28
IUPAC Name[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H39N5O2S/c36-20-21-6-8-23(9-7-21)28-33-34-29(38-28)24-12-10-22(11-13-24)25-18-31-30(32-19-25)35-16-14-27(15-17-35)37-26-4-2-1-3-5-26/h10-13,18-19,21,23,26-27,36H,1-9,14-17,20H2
InChIKeyICZHSMPJDVMBAY-UHFFFAOYSA-N
XLogP6.25
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The IUPAC name of [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (CID 59524857) is [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is OCC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The InChIKey is ICZHSMPJDVMBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2S/c36-20-21-6-8-23(9-7-21)28-33-34-29(38-28)24-12-10-22(11-13-24)25-18-31-30(32-19-25)35-16-14-27(15-17-35)37-26-4-2-1-3-5-26/h10-13,18-19,21,23,26-27,36H,1-9,14-17,20H2.
What are the key properties of [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol has a molecular weight of 533.74 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 59524857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).