propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride

C23H32ClN3O2S — CID 22077350

IUPACpropan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C23H31N3O2S.ClH/c1-15(2)28-23(27)20-9-7-19(8-10-20)22-26-25-21(29-22)18-5-3-16(4-6-18)17-11-13-24-14-12-17;/h3-6,15,17,19-20,24H,7-14H2,1-2H3;1H
InChIKeyZWFYBBHMTKBKBP-UHFFFAOYSA-N
MW450.05 g/mol
LogP5.32
Rot. Bonds5

About propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride

propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 22077350) has the molecular formula C23H32ClN3O2S and a molecular weight of 450.05 g/mol. Its IUPAC name is propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID22077350
Molecular FormulaC23H32ClN3O2S
Molecular Weight450.05 g/mol
Exact Mass449.19
IUPAC Namepropan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C23H31N3O2S.ClH/c1-15(2)28-23(27)20-9-7-19(8-10-20)22-26-25-21(29-22)18-5-3-16(4-6-18)17-11-13-24-14-12-17;/h3-6,15,17,19-20,24H,7-14H2,1-2H3;1H
InChIKeyZWFYBBHMTKBKBP-UHFFFAOYSA-N
XLogP5.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (CID 22077350) is propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is CC(C)OC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl.
What is the InChIKey of propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is ZWFYBBHMTKBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S.ClH/c1-15(2)28-23(27)20-9-7-19(8-10-20)22-26-25-21(29-22)18-5-3-16(4-6-18)17-11-13-24-14-12-17;/h3-6,15,17,19-20,24H,7-14H2,1-2H3;1H.
What are the key properties of propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 450.05 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 22077350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).