2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C13H18N2OS — CID 62757088

IUPAC2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCCCCC3)sc21
InChIInChI=1S/C13H18N2OS/c16-11-7-5-6-10-12(11)17-13(14-10)15-8-3-1-2-4-9-15/h1-9H2
InChIKeyOEVJQDHOBRHAIC-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.04
Rot. Bonds1

About 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62757088) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62757088
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCCCCC3)sc21
InChIInChI=1S/C13H18N2OS/c16-11-7-5-6-10-12(11)17-13(14-10)15-8-3-1-2-4-9-15/h1-9H2
InChIKeyOEVJQDHOBRHAIC-UHFFFAOYSA-N
XLogP3.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62757088) is 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(N3CCCCCC3)sc21.
What is the InChIKey of 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is OEVJQDHOBRHAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c16-11-7-5-6-10-12(11)17-13(14-10)15-8-3-1-2-4-9-15/h1-9H2.
What are the key properties of 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 250.37 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62757088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).