3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol

C18H23N5OS — CID 31223512

IUPAC3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(C2CCN(Cc3nc4ccccc4s3)CC2)nn1
InChIInChI=1S/C18H23N5OS/c24-11-3-4-14-12-23(21-20-14)15-7-9-22(10-8-15)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,15,24H,3-4,7-11,13H2
InChIKeyISZFPRPSHUQIIC-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.65
Rot. Bonds6

About 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol

3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol (PubChem CID 31223512) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol
PubChem CID31223512
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(C2CCN(Cc3nc4ccccc4s3)CC2)nn1
InChIInChI=1S/C18H23N5OS/c24-11-3-4-14-12-23(21-20-14)15-7-9-22(10-8-15)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,15,24H,3-4,7-11,13H2
InChIKeyISZFPRPSHUQIIC-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol (CID 31223512) is 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol is OCCCc1cn(C2CCN(Cc3nc4ccccc4s3)CC2)nn1.
What is the InChIKey of 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol?
The InChIKey is ISZFPRPSHUQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c24-11-3-4-14-12-23(21-20-14)15-7-9-22(10-8-15)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,15,24H,3-4,7-11,13H2.
What are the key properties of 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol?
3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol has a molecular weight of 357.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]triazol-4-yl]propan-1-ol is sourced from PubChem (CID 31223512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).