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

C27H32N6O2S — CID 59524873

IUPAC1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1
InChIInChI=1S/C27H32N6O2S/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/h6-9,14-15,18-19,23-24H,1-5,10-13,16-17H2
InChIKeyMPJWMLYZPWOMRX-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.62
Rot. Bonds7

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

1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde (PubChem CID 59524873) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde
PubChem CID59524873
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCCC6)CC5)nc4)cc3)s2)C1
InChIInChI=1S/C27H32N6O2S/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/h6-9,14-15,18-19,23-24H,1-5,10-13,16-17H2
InChIKeyMPJWMLYZPWOMRX-UHFFFAOYSA-N
XLogP4.62
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.62
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]azetidine-3-carbaldehyde?
The IUPAC name of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde (CID 59524873) is 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-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]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde is O=CC1CN(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]azetidine-3-carbaldehyde?
The InChIKey is MPJWMLYZPWOMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/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/h6-9,14-15,18-19,23-24H,1-5,10-13,16-17H2.
What are the key properties of 1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde?
1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]azetidine-3-carbaldehyde has a molecular weight of 504.66 g/mol, XLogP of 4.62, 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]azetidine-3-carbaldehyde is sourced from PubChem (CID 59524873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).