1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid

C16H21N5O2S — CID 167843846

IUPAC1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(Cc3nc4c(s3)CCCC4)C2)nn1
InChIInChI=1S/C16H21N5O2S/c22-16(23)13-9-21(19-18-13)11-4-3-7-20(8-11)10-15-17-12-5-1-2-6-14(12)24-15/h9,11H,1-8,10H2,(H,22,23)
InChIKeyWUAQMKTVPRARFL-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.15
Rot. Bonds4

About 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid

1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 167843846) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid
PubChem CID167843846
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(Cc3nc4c(s3)CCCC4)C2)nn1
InChIInChI=1S/C16H21N5O2S/c22-16(23)13-9-21(19-18-13)11-4-3-7-20(8-11)10-15-17-12-5-1-2-6-14(12)24-15/h9,11H,1-8,10H2,(H,22,23)
InChIKeyWUAQMKTVPRARFL-UHFFFAOYSA-N
XLogP2.15
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid (CID 167843846) is 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCCN(Cc3nc4c(s3)CCCC4)C2)nn1.
What is the InChIKey of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is WUAQMKTVPRARFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c22-16(23)13-9-21(19-18-13)11-4-3-7-20(8-11)10-15-17-12-5-1-2-6-14(12)24-15/h9,11H,1-8,10H2,(H,22,23).
What are the key properties of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid?
1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 167843846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).