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

C21H28ClN3O2S — CID 22077361

IUPACmethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C21H27N3O2S.ClH/c1-26-21(25)18-8-6-17(7-9-18)20-24-23-19(27-20)16-4-2-14(3-5-16)15-10-12-22-13-11-15;/h2-5,15,17-18,22H,6-13H2,1H3;1H
InChIKeyDZIUNZGMZHBGKW-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.54
Rot. Bonds4

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

methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 22077361) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID22077361
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Namemethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C21H27N3O2S.ClH/c1-26-21(25)18-8-6-17(7-9-18)20-24-23-19(27-20)16-4-2-14(3-5-16)15-10-12-22-13-11-15;/h2-5,15,17-18,22H,6-13H2,1H3;1H
InChIKeyDZIUNZGMZHBGKW-UHFFFAOYSA-N
XLogP4.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride 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 methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (CID 22077361) is methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl.
What is the InChIKey of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is DZIUNZGMZHBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.ClH/c1-26-21(25)18-8-6-17(7-9-18)20-24-23-19(27-20)16-4-2-14(3-5-16)15-10-12-22-13-11-15;/h2-5,15,17-18,22H,6-13H2,1H3;1H.
What are the key properties of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 22077361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).