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

C24H34ClN3O2S — CID 22077390

IUPAC2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCC(C)COC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C24H33N3O2S.ClH/c1-16(2)15-29-24(28)21-9-7-20(8-10-21)23-27-26-22(30-23)19-5-3-17(4-6-19)18-11-13-25-14-12-18;/h3-6,16,18,20-21,25H,7-15H2,1-2H3;1H
InChIKeySFQQQHNVDXKMOF-UHFFFAOYSA-N
MW464.08 g/mol
LogP5.57
Rot. Bonds6

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

2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 22077390) has the molecular formula C24H34ClN3O2S and a molecular weight of 464.08 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID22077390
Molecular FormulaC24H34ClN3O2S
Molecular Weight464.08 g/mol
Exact Mass463.21
IUPAC Name2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCC(C)COC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C24H33N3O2S.ClH/c1-16(2)15-29-24(28)21-9-7-20(8-10-21)23-27-26-22(30-23)19-5-3-17(4-6-19)18-11-13-25-14-12-18;/h3-6,16,18,20-21,25H,7-15H2,1-2H3;1H
InChIKeySFQQQHNVDXKMOF-UHFFFAOYSA-N
XLogP5.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.08
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (CID 22077390) is 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is CC(C)COC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl.
What is the InChIKey of 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is SFQQQHNVDXKMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S.ClH/c1-16(2)15-29-24(28)21-9-7-20(8-10-21)23-27-26-22(30-23)19-5-3-17(4-6-19)18-11-13-25-14-12-18;/h3-6,16,18,20-21,25H,7-15H2,1-2H3;1H.
What are the key properties of 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 464.08 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 22077390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).