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

C20H26ClN3O2S — CID 22077407

IUPAC4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C20H25N3O2S.ClH/c24-20(25)17-7-5-16(6-8-17)19-23-22-18(26-19)15-3-1-13(2-4-15)14-9-11-21-12-10-14;/h1-4,14,16-17,21H,5-12H2,(H,24,25);1H
InChIKeyHSTWRCZISSBJKN-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.45
Rot. Bonds4

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

4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 22077407) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID22077407
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C20H25N3O2S.ClH/c24-20(25)17-7-5-16(6-8-17)19-23-22-18(26-19)15-3-1-13(2-4-15)14-9-11-21-12-10-14;/h1-4,14,16-17,21H,5-12H2,(H,24,25);1H
InChIKeyHSTWRCZISSBJKN-UHFFFAOYSA-N
XLogP4.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride (CID 22077407) is 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1.
What is the InChIKey of 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is HSTWRCZISSBJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.ClH/c24-20(25)17-7-5-16(6-8-17)19-23-22-18(26-19)15-3-1-13(2-4-15)14-9-11-21-12-10-14;/h1-4,14,16-17,21H,5-12H2,(H,24,25);1H.
What are the key properties of 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 22077407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).