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

C28H34N6O2S — CID 59524880

IUPAC1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde
SMILESO=CC1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1
InChIInChI=1S/C28H34N6O2S/c35-19-20-10-13-34(18-20)28-32-31-26(37-28)22-8-6-21(7-9-22)23-16-29-27(30-17-23)33-14-11-25(12-15-33)36-24-4-2-1-3-5-24/h6-9,16-17,19-20,24-25H,1-5,10-15,18H2
InChIKeyAUQCKCYZFGRJCV-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.01
Rot. Bonds7

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

1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde (PubChem CID 59524880) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde
PubChem CID59524880
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde
SMILESO=CC1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1
InChIInChI=1S/C28H34N6O2S/c35-19-20-10-13-34(18-20)28-32-31-26(37-28)22-8-6-21(7-9-22)23-16-29-27(30-17-23)33-14-11-25(12-15-33)36-24-4-2-1-3-5-24/h6-9,16-17,19-20,24-25H,1-5,10-15,18H2
InChIKeyAUQCKCYZFGRJCV-UHFFFAOYSA-N
XLogP5.01
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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]pyrrolidine-3-carbaldehyde?
The IUPAC name of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde (CID 59524880) is 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde is O=CC1CCN(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]pyrrolidine-3-carbaldehyde?
The InChIKey is AUQCKCYZFGRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c35-19-20-10-13-34(18-20)28-32-31-26(37-28)22-8-6-21(7-9-22)23-16-29-27(30-17-23)33-14-11-25(12-15-33)36-24-4-2-1-3-5-24/h6-9,16-17,19-20,24-25H,1-5,10-15,18H2.
What are the key properties of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde?
1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carbaldehyde has a molecular weight of 518.69 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 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]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 59524880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).