3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one

C18H26N2OS — CID 71817538

IUPAC3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCN1CCCCCC1
InChIInChI=1S/C18H26N2OS/c21-18-20(16-10-4-5-11-17(16)22-18)15-9-3-8-14-19-12-6-1-2-7-13-19/h4-5,10-11H,1-3,6-9,12-15H2
InChIKeySKFFOTGITYTQMB-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.11
Rot. Bonds6

About 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one

3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one (PubChem CID 71817538) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
PubChem CID71817538
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCN1CCCCCC1
InChIInChI=1S/C18H26N2OS/c21-18-20(16-10-4-5-11-17(16)22-18)15-9-3-8-14-19-12-6-1-2-7-13-19/h4-5,10-11H,1-3,6-9,12-15H2
InChIKeySKFFOTGITYTQMB-UHFFFAOYSA-N
XLogP4.11
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.11
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-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one (CID 71817538) is 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCCN1CCCCCC1.
What is the InChIKey of 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one?
The InChIKey is SKFFOTGITYTQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-18-20(16-10-4-5-11-17(16)22-18)15-9-3-8-14-19-12-6-1-2-7-13-19/h4-5,10-11H,1-3,6-9,12-15H2.
What are the key properties of 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one?
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one has a molecular weight of 318.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).