3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one

C19H28N2OS — CID 71817687

IUPAC3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCN1CCCCCC1
InChIInChI=1S/C19H28N2OS/c22-19-21(17-11-5-6-12-18(17)23-19)16-10-4-3-9-15-20-13-7-1-2-8-14-20/h5-6,11-12H,1-4,7-10,13-16H2
InChIKeyHNEVCNPSSGOXJA-UHFFFAOYSA-N
MW332.51 g/mol
LogP4.50
Rot. Bonds7

About 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one

3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one (PubChem CID 71817687) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one
PubChem CID71817687
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCN1CCCCCC1
InChIInChI=1S/C19H28N2OS/c22-19-21(17-11-5-6-12-18(17)23-19)16-10-4-3-9-15-20-13-7-1-2-8-14-20/h5-6,11-12H,1-4,7-10,13-16H2
InChIKeyHNEVCNPSSGOXJA-UHFFFAOYSA-N
XLogP4.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one (CID 71817687) is 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCCCN1CCCCCC1.
What is the InChIKey of 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one?
The InChIKey is HNEVCNPSSGOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS/c22-19-21(17-11-5-6-12-18(17)23-19)16-10-4-3-9-15-20-13-7-1-2-8-14-20/h5-6,11-12H,1-4,7-10,13-16H2.
What are the key properties of 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one?
3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one has a molecular weight of 332.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azepan-1-yl)hexyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).