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

C22H29N3O2S — CID 22077357

IUPACethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C22H29N3O2S/c1-2-27-22(26)19-9-7-18(8-10-19)21-25-24-20(28-21)17-5-3-15(4-6-17)16-11-13-23-14-12-16/h3-6,16,18-19,23H,2,7-14H2,1H3
InChIKeyNPJMJRGEPAPWIB-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.51
Rot. Bonds5

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

ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 22077357) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID22077357
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Nameethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C22H29N3O2S/c1-2-27-22(26)19-9-7-18(8-10-19)21-25-24-20(28-21)17-5-3-15(4-6-17)16-11-13-23-14-12-16/h3-6,16,18-19,23H,2,7-14H2,1H3
InChIKeyNPJMJRGEPAPWIB-UHFFFAOYSA-N
XLogP4.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (CID 22077357) is ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.
What is the InChIKey of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is NPJMJRGEPAPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-2-27-22(26)19-9-7-18(8-10-19)21-25-24-20(28-21)17-5-3-15(4-6-17)16-11-13-23-14-12-16/h3-6,16,18-19,23H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22077357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).