3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one

C13H16N2OS — CID 566567

IUPAC3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CN1CCCCC1
InChIInChI=1S/C13H16N2OS/c16-13-15(10-14-8-4-1-5-9-14)11-6-2-3-7-12(11)17-13/h2-3,6-7H,1,4-5,8-10H2
InChIKeyIGVRPBMDBXMSIN-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.51
Rot. Bonds2

About 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one

3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one (PubChem CID 566567) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one
PubChem CID566567
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CN1CCCCC1
InChIInChI=1S/C13H16N2OS/c16-13-15(10-14-8-4-1-5-9-14)11-6-2-3-7-12(11)17-13/h2-3,6-7H,1,4-5,8-10H2
InChIKeyIGVRPBMDBXMSIN-UHFFFAOYSA-N
XLogP2.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one (CID 566567) is 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CN1CCCCC1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one?
The InChIKey is IGVRPBMDBXMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-13-15(10-14-8-4-1-5-9-14)11-6-2-3-7-12(11)17-13/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one?
3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one has a molecular weight of 248.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 566567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).