4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride

C19H19ClN4O2S — CID 70055756

IUPAC4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2nnc(-c3ccc(N4CCCCC4)nc3)s2)cc1
InChIInChI=1S/C19H18N4O2S.ClH/c24-19(25)14-6-4-13(5-7-14)17-21-22-18(26-17)15-8-9-16(20-12-15)23-10-2-1-3-11-23;/h4-9,12H,1-3,10-11H2,(H,24,25);1H
InChIKeyPBSYUNDECJAVNM-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.38
Rot. Bonds4

About 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride

4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride (PubChem CID 70055756) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride
PubChem CID70055756
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2nnc(-c3ccc(N4CCCCC4)nc3)s2)cc1
InChIInChI=1S/C19H18N4O2S.ClH/c24-19(25)14-6-4-13(5-7-14)17-21-22-18(26-17)15-8-9-16(20-12-15)23-10-2-1-3-11-23;/h4-9,12H,1-3,10-11H2,(H,24,25);1H
InChIKeyPBSYUNDECJAVNM-UHFFFAOYSA-N
XLogP4.38
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 69276901
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 119136838
4-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]benzoic acid
CID 67144831
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
2-methyl-1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-1-one
CID 83888261
methyl 4-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-5-carboxylate
CID 154752871
1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356013
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 102554636
(2R)-1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371097
2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole
CID 20655226

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride (CID 70055756) is 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2nnc(-c3ccc(N4CCCCC4)nc3)s2)cc1.
What is the InChIKey of 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride?
The InChIKey is PBSYUNDECJAVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.ClH/c24-19(25)14-6-4-13(5-7-14)17-21-22-18(26-17)15-8-9-16(20-12-15)23-10-2-1-3-11-23;/h4-9,12H,1-3,10-11H2,(H,24,25);1H.
What are the key properties of 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride?
4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride has a molecular weight of 402.91 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 70055756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).