3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one

C14H16N2OS2 — CID 71878774

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1SCc1nc2ccccc2s1
InChIInChI=1S/C14H16N2OS2/c17-14-12(7-3-4-8-15-14)18-9-13-16-10-5-1-2-6-11(10)19-13/h1-2,5-6,12H,3-4,7-9H2,(H,15,17)
InChIKeyUHGUZJAPFDCLLO-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.20
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one

3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one (PubChem CID 71878774) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one
PubChem CID71878774
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1SCc1nc2ccccc2s1
InChIInChI=1S/C14H16N2OS2/c17-14-12(7-3-4-8-15-14)18-9-13-16-10-5-1-2-6-11(10)19-13/h1-2,5-6,12H,3-4,7-9H2,(H,15,17)
InChIKeyUHGUZJAPFDCLLO-UHFFFAOYSA-N
XLogP3.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one
CID 95763740
2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
CID 79537658
(3S)-3-(1,3-benzothiazol-2-yloxy)piperidin-2-one
CID 164630025
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 94136580
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
3-(azetidin-3-ylmethylsulfanyl)azepan-2-one
CID 66288240
3-cyclopentyl-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 42930272
(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 170307610
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one (CID 71878774) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one is O=C1NCCCCC1SCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one?
The InChIKey is UHGUZJAPFDCLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c17-14-12(7-3-4-8-15-14)18-9-13-16-10-5-1-2-6-11(10)19-13/h1-2,5-6,12H,3-4,7-9H2,(H,15,17).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one has a molecular weight of 292.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one is sourced from PubChem (CID 71878774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).