1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C17H18N4OS — CID 52906710

IUPAC1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H18N4OS/c22-17(16-19-14-4-1-2-5-15(14)23-16)20-10-6-13(7-11-20)12-21-9-3-8-18-21/h1-5,8-9,13H,6-7,10-12H2
InChIKeyZGDAWEKOQFQWIL-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.05
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 52906710) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID52906710
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H18N4OS/c22-17(16-19-14-4-1-2-5-15(14)23-16)20-10-6-13(7-11-20)12-21-9-3-8-18-21/h1-5,8-9,13H,6-7,10-12H2
InChIKeyZGDAWEKOQFQWIL-UHFFFAOYSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 52906710) is 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ZGDAWEKOQFQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-17(16-19-14-4-1-2-5-15(14)23-16)20-10-6-13(7-11-20)12-21-9-3-8-18-21/h1-5,8-9,13H,6-7,10-12H2.
What are the key properties of 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 326.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 52906710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).