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

C18H25FN2OS — CID 58511957

IUPAC3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
InChIKeyDNGYIBDXSUNKMV-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.84
Rot. Bonds6

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

3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one (PubChem CID 58511957) has the molecular formula C18H25FN2OS and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one
PubChem CID58511957
Molecular FormulaC18H25FN2OS
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
InChIKeyDNGYIBDXSUNKMV-UHFFFAOYSA-N
XLogP3.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
3-Benzyl-2(3H)-benzothiazolone
CID 853901
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
3-{2-[(3aR,6aS)-3a,6a-dimethyl-octahydrocyclopenta[c]pyrrol-2-yl]ethyl}-6-propyl-2,3-dihydro-1,3-benzothiazol-2-one, 13
CID 58386769
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(3-Piperidin-1-ylpropyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386778
3-Methyl-6-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 10717072
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510
6-(But-1-en-2-yl)-3-[3-(piperidin-1-yl)propyl]-2,3-dihydro-1,3-benzothiazol-2-one, 11
CID 71463512
3-Methyl-6-[2-(4-phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10522029
3-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713589

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one (CID 58511957) is 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one is O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one?
The InChIKey is DNGYIBDXSUNKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one?
3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one has a molecular weight of 336.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-6-(3-fluoropropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 58511957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).