2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol

C18H23N5OS — CID 29153417

IUPAC2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
SMILESOCCc1cn(C[C@@H]2CCCN(Cc3nc4ccccc4s3)C2)nn1
InChIInChI=1S/C18H23N5OS/c24-9-7-15-12-23(21-20-15)11-14-4-3-8-22(10-14)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,14,24H,3-4,7-11,13H2/t14-/m1/s1
InChIKeyXVBKEADKZYOTGR-CQSZACIVSA-N
MW357.48 g/mol
LogP2.33
Rot. Bonds6

About 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol

2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol (PubChem CID 29153417) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
PubChem CID29153417
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
SMILESOCCc1cn(C[C@@H]2CCCN(Cc3nc4ccccc4s3)C2)nn1
InChIInChI=1S/C18H23N5OS/c24-9-7-15-12-23(21-20-15)11-14-4-3-8-22(10-14)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,14,24H,3-4,7-11,13H2/t14-/m1/s1
InChIKeyXVBKEADKZYOTGR-CQSZACIVSA-N
XLogP2.33
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol (CID 29153417) is 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol is OCCc1cn(C[C@@H]2CCCN(Cc3nc4ccccc4s3)C2)nn1.
What is the InChIKey of 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The InChIKey is XVBKEADKZYOTGR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5OS/c24-9-7-15-12-23(21-20-15)11-14-4-3-8-22(10-14)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,14,24H,3-4,7-11,13H2/t14-/m1/s1.
What are the key properties of 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol has a molecular weight of 357.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 29153417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).