1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C16H17N5O2S — CID 56706546

IUPAC1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCN(c3nc4ccccc4s3)C2)nn1
InChIInChI=1S/C16H17N5O2S/c22-15(23)13-10-21(19-18-13)9-11-4-3-7-20(8-11)16-17-12-5-1-2-6-14(12)24-16/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)
InChIKeyOCDIHYSRHFPMAZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.50
Rot. Bonds4

About 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 56706546) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID56706546
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCN(c3nc4ccccc4s3)C2)nn1
InChIInChI=1S/C16H17N5O2S/c22-15(23)13-10-21(19-18-13)9-11-4-3-7-20(8-11)16-17-12-5-1-2-6-14(12)24-16/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)
InChIKeyOCDIHYSRHFPMAZ-UHFFFAOYSA-N
XLogP2.50
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 56706546) is 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC2CCCN(c3nc4ccccc4s3)C2)nn1.
What is the InChIKey of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is OCDIHYSRHFPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-15(23)13-10-21(19-18-13)9-11-4-3-7-20(8-11)16-17-12-5-1-2-6-14(12)24-16/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23).
What are the key properties of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56706546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).