1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid

C16H20N4O3S — CID 170458655

IUPAC1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Nc2nnc(CN3CCCC(C(=O)O)C3)s2)cc1
InChIInChI=1S/C16H20N4O3S/c1-23-13-6-4-12(5-7-13)17-16-19-18-14(24-16)10-20-8-2-3-11(9-20)15(21)22/h4-7,11H,2-3,8-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyJEQKVHLOTBCDEB-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.59
Rot. Bonds6

About 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid

1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 170458655) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID170458655
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Nc2nnc(CN3CCCC(C(=O)O)C3)s2)cc1
InChIInChI=1S/C16H20N4O3S/c1-23-13-6-4-12(5-7-13)17-16-19-18-14(24-16)10-20-8-2-3-11(9-20)15(21)22/h4-7,11H,2-3,8-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyJEQKVHLOTBCDEB-UHFFFAOYSA-N
XLogP2.59
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 170458661
1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86972198
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
CID 58260849
(3R)-1-[(4-fluorophenyl)methyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 100736674
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid
CID 163432258
1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122040667
3-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 56921245
N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid (CID 170458655) is 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid is COc1ccc(Nc2nnc(CN3CCCC(C(=O)O)C3)s2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is JEQKVHLOTBCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-23-13-6-4-12(5-7-13)17-16-19-18-14(24-16)10-20-8-2-3-11(9-20)15(21)22/h4-7,11H,2-3,8-10H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid?
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 170458655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).