methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate

C32H40N4O3S — CID 59524931

IUPACmethyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C32H40N4O3S/c1-38-32(37)25-13-11-24(12-14-25)31-35-34-30(40-31)23-9-7-22(8-10-23)26-15-16-29(33-21-26)36-19-17-28(18-20-36)39-27-5-3-2-4-6-27/h7-10,15-16,21,24-25,27-28H,2-6,11-14,17-20H2,1H3
InChIKeyMVZKZOAOPJEVNA-UHFFFAOYSA-N
MW560.76 g/mol
LogP7.03
Rot. Bonds7

About methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 59524931) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID59524931
Molecular FormulaC32H40N4O3S
Molecular Weight560.76 g/mol
Exact Mass560.28
IUPAC Namemethyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C32H40N4O3S/c1-38-32(37)25-13-11-24(12-14-25)31-35-34-30(40-31)23-9-7-22(8-10-23)26-15-16-29(33-21-26)36-19-17-28(18-20-36)39-27-5-3-2-4-6-27/h7-10,15-16,21,24-25,27-28H,2-6,11-14,17-20H2,1H3
InChIKeyMVZKZOAOPJEVNA-UHFFFAOYSA-N
XLogP7.03
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (CID 59524931) is methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(-c3ccc(-c4ccc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is MVZKZOAOPJEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-38-32(37)25-13-11-24(12-14-25)31-35-34-30(40-31)23-9-7-22(8-10-23)26-15-16-29(33-21-26)36-19-17-28(18-20-36)39-27-5-3-2-4-6-27/h7-10,15-16,21,24-25,27-28H,2-6,11-14,17-20H2,1H3.
What are the key properties of methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 560.76 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[6-(4-cyclohexyloxypiperidin-1-yl)-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59524931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).