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

C20H25N3O2S — CID 22077408

IUPAC4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C20H25N3O2S/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)
InChIKeyIVBQRLKJCDUNJT-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.03
Rot. Bonds4

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

4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 22077408) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID22077408
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)s2)CC1
InChIInChI=1S/C20H25N3O2S/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)
InChIKeyIVBQRLKJCDUNJT-UHFFFAOYSA-N
XLogP4.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.03
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?
The IUPAC name of 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 22077408) is 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid is 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?
The InChIKey is IVBQRLKJCDUNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/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).
What are the key properties of 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 371.51 g/mol, XLogP of 4.03, 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 is sourced from PubChem (CID 22077408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).