4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid

C13H15N5O3S — CID 69493078

IUPAC4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nsnc2OCc2ccncc2)CC1
InChIInChI=1S/C13H15N5O3S/c19-13(20)18-7-5-17(6-8-18)11-12(16-22-15-11)21-9-10-1-3-14-4-2-10/h1-4H,5-9H2,(H,19,20)
InChIKeyPLANEYLZSJMKGS-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.31
Rot. Bonds4

About 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid

4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid (PubChem CID 69493078) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
PubChem CID69493078
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nsnc2OCc2ccncc2)CC1
InChIInChI=1S/C13H15N5O3S/c19-13(20)18-7-5-17(6-8-18)11-12(16-22-15-11)21-9-10-1-3-14-4-2-10/h1-4H,5-9H2,(H,19,20)
InChIKeyPLANEYLZSJMKGS-UHFFFAOYSA-N
XLogP1.31
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493461
tert-butyl N-[[1-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperidin-4-yl]methyl]carbamate
CID 59013933
N-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperidine-4-carboxamide
CID 59013751
3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949502
3-(4-benzylpiperazin-1-yl)-4-[(4-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949793
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
CID 59013881
4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87381273
4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10371177
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(pyridin-4-ylmethoxy)pyrazin-2-yl]piperazine-1-carboxamide
CID 11756624
3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949466
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid (CID 69493078) is 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nsnc2OCc2ccncc2)CC1.
What is the InChIKey of 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
The InChIKey is PLANEYLZSJMKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-13(20)18-7-5-17(6-8-18)11-12(16-22-15-11)21-9-10-1-3-14-4-2-10/h1-4H,5-9H2,(H,19,20).
What are the key properties of 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69493078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).