3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one

C17H24N2OS — CID 71817537

IUPAC3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCN1CCCCCC1
InChIInChI=1S/C17H24N2OS/c20-17-19(15-9-3-4-10-16(15)21-17)14-8-7-13-18-11-5-1-2-6-12-18/h3-4,9-10H,1-2,5-8,11-14H2
InChIKeyCOWJQEUWDLBTLW-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.72
Rot. Bonds5

About 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one

3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one (PubChem CID 71817537) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one
PubChem CID71817537
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCN1CCCCCC1
InChIInChI=1S/C17H24N2OS/c20-17-19(15-9-3-4-10-16(15)21-17)14-8-7-13-18-11-5-1-2-6-12-18/h3-4,9-10H,1-2,5-8,11-14H2
InChIKeyCOWJQEUWDLBTLW-UHFFFAOYSA-N
XLogP3.72
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.72
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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Related Compounds

3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 24807084
Ftc-146
CID 58511957
3-Benzyl-2(3H)-benzothiazolone
CID 853901
3-(4-(4-Cyclohexylpiperazin-1-yl)pentyl)-6-flourobenzo[d]thiazol-2(3h)-one
CID 58511937
3-(2-Chloro-ethyl)-3H-benzothiazol-2-one
CID 272711
3-[6-(4-Phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
CID 118713682
3-[7-(4-Phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one
CID 118713686
3-[4-(Azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
CID 155515129
3-[2-(4-Cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 24806898
3-[3-(4-Cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one
CID 24806899
3-[5-(4-Cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 24807085

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one (CID 71817537) is 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCN1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one?
The InChIKey is COWJQEUWDLBTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17-19(15-9-3-4-10-16(15)21-17)14-8-7-13-18-11-5-1-2-6-12-18/h3-4,9-10H,1-2,5-8,11-14H2.
What are the key properties of 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one?
3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one has a molecular weight of 304.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).