4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde

C29H35N5O2S — CID 59524903

IUPAC4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C29H35N5O2S/c35-18-20-4-6-23(7-5-20)27-32-33-28(37-27)24-10-8-22(9-11-24)25-16-30-29(31-17-25)34-14-12-26(13-15-34)36-19-21-2-1-3-21/h8-11,16-18,20-21,23,26H,1-7,12-15,19H2
InChIKeyOQKGFGGZBUEMTD-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.92
Rot. Bonds8

About 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde

4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 59524903) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
PubChem CID59524903
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC Name4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C29H35N5O2S/c35-18-20-4-6-23(7-5-20)27-32-33-28(37-27)24-10-8-22(9-11-24)25-16-30-29(31-17-25)34-14-12-26(13-15-34)36-19-21-2-1-3-21/h8-11,16-18,20-21,23,26H,1-7,12-15,19H2
InChIKeyOQKGFGGZBUEMTD-UHFFFAOYSA-N
XLogP5.92
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde (CID 59524903) is 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
The InChIKey is OQKGFGGZBUEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c35-18-20-4-6-23(7-5-20)27-32-33-28(37-27)24-10-8-22(9-11-24)25-16-30-29(31-17-25)34-14-12-26(13-15-34)36-19-21-2-1-3-21/h8-11,16-18,20-21,23,26H,1-7,12-15,19H2.
What are the key properties of 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 517.70 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 59524903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).