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

C21H27N3O2S — CID 22077362

IUPACmethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C21H27N3O2S/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
InChIKeyKFDNWFMGEOAJIO-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.12
Rot. Bonds4

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

methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 22077362) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID22077362
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Namemethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C21H27N3O2S/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
InChIKeyKFDNWFMGEOAJIO-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (CID 22077362) is methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.
What is the InChIKey of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is KFDNWFMGEOAJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/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.
What are the key properties of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.12, 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 is sourced from PubChem (CID 22077362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).