4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde

C26H36N4O2S — CID 59524965

IUPAC4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2nnc(-c3ccc(N4CCC(OCC5CCCCC5)CC4)nc3)s2)CC1
InChIInChI=1S/C26H36N4O2S/c31-17-19-6-8-21(9-7-19)25-28-29-26(33-25)22-10-11-24(27-16-22)30-14-12-23(13-15-30)32-18-20-4-2-1-3-5-20/h10-11,16-17,19-21,23H,1-9,12-15,18H2
InChIKeyXPQBKHZKEIPCCG-UHFFFAOYSA-N
MW468.67 g/mol
LogP5.64
Rot. Bonds7

About 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde

4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 59524965) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
PubChem CID59524965
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2nnc(-c3ccc(N4CCC(OCC5CCCCC5)CC4)nc3)s2)CC1
InChIInChI=1S/C26H36N4O2S/c31-17-19-6-8-21(9-7-19)25-28-29-26(33-25)22-10-11-24(27-16-22)30-14-12-23(13-15-30)32-18-20-4-2-1-3-5-20/h10-11,16-17,19-21,23H,1-9,12-15,18H2
InChIKeyXPQBKHZKEIPCCG-UHFFFAOYSA-N
XLogP5.64
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde (CID 59524965) is 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(c2nnc(-c3ccc(N4CCC(OCC5CCCCC5)CC4)nc3)s2)CC1.
What is the InChIKey of 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
The InChIKey is XPQBKHZKEIPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c31-17-19-6-8-21(9-7-19)25-28-29-26(33-25)22-10-11-24(27-16-22)30-14-12-23(13-15-30)32-18-20-4-2-1-3-5-20/h10-11,16-17,19-21,23H,1-9,12-15,18H2.
What are the key properties of 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde?
4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 468.67 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 59524965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).