1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid

C15H17N3O2S — CID 5236137

IUPAC1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc(Cc3ccccc3)ns2)C1
InChIInChI=1S/C15H17N3O2S/c19-14(20)12-7-4-8-18(10-12)15-16-13(17-21-15)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)
InChIKeyQFRBNIVSPFXEGH-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.43
Rot. Bonds4

About 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid

1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid (PubChem CID 5236137) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
PubChem CID5236137
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc(Cc3ccccc3)ns2)C1
InChIInChI=1S/C15H17N3O2S/c19-14(20)12-7-4-8-18(10-12)15-16-13(17-21-15)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)
InChIKeyQFRBNIVSPFXEGH-UHFFFAOYSA-N
XLogP2.43
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[(2S)-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 7397492
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3478297
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 3975297
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7414456
N-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxamide
CID 3873283
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
CID 3550657

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid (CID 5236137) is 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nc(Cc3ccccc3)ns2)C1.
What is the InChIKey of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid?
The InChIKey is QFRBNIVSPFXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-14(20)12-7-4-8-18(10-12)15-16-13(17-21-15)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20).
What are the key properties of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid?
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid has a molecular weight of 303.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 5236137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).