7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one

C14H18N2OS — CID 20810311

IUPAC7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one
SMILESCc1cccc2c(=O)n(CC3CCNCC3)sc12
InChIInChI=1S/C14H18N2OS/c1-10-3-2-4-12-13(10)18-16(14(12)17)9-11-5-7-15-8-6-11/h2-4,11,15H,5-9H2,1H3
InChIKeyRVHDHAIPTRFRKR-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.37
Rot. Bonds2

About 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one

7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one (PubChem CID 20810311) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one
PubChem CID20810311
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one
SMILESCc1cccc2c(=O)n(CC3CCNCC3)sc12
InChIInChI=1S/C14H18N2OS/c1-10-3-2-4-12-13(10)18-16(14(12)17)9-11-5-7-15-8-6-11/h2-4,11,15H,5-9H2,1H3
InChIKeyRVHDHAIPTRFRKR-UHFFFAOYSA-N
XLogP2.37
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one (CID 20810311) is 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one is Cc1cccc2c(=O)n(CC3CCNCC3)sc12.
What is the InChIKey of 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one?
The InChIKey is RVHDHAIPTRFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-3-2-4-12-13(10)18-16(14(12)17)9-11-5-7-15-8-6-11/h2-4,11,15H,5-9H2,1H3.
What are the key properties of 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one?
7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one has a molecular weight of 262.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(piperidin-4-ylmethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 20810311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).