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

C22H30ClN3O2S — CID 22077430

IUPACethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C22H29N3O2S.ClH/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;1H
InChIKeyPVNOFQDJLXMNSZ-UHFFFAOYSA-N
MW436.02 g/mol
LogP4.93
Rot. Bonds5

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

ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 22077430) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID22077430
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC Nameethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl
InChIInChI=1S/C22H29N3O2S.ClH/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;1H
InChIKeyPVNOFQDJLXMNSZ-UHFFFAOYSA-N
XLogP4.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.02
LogP ≤ 54.93
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;hydrochloride?
The IUPAC name of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride (CID 22077430) is ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.Cl.
What is the InChIKey of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is PVNOFQDJLXMNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.ClH/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;1H.
What are the key properties of ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride?
ethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 436.02 g/mol, XLogP of 4.93, 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;hydrochloride is sourced from PubChem (CID 22077430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).