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

C15H18N2O2S — CID 807438

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccccc21)N1CCCCCC1
InChIInChI=1S/C15H18N2O2S/c18-14(16-9-5-1-2-6-10-16)11-17-12-7-3-4-8-13(12)20-15(17)19/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyOBFCGCBFQDADIY-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.47
Rot. Bonds2

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

3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 807438) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID807438
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccccc21)N1CCCCCC1
InChIInChI=1S/C15H18N2O2S/c18-14(16-9-5-1-2-6-10-16)11-17-12-7-3-4-8-13(12)20-15(17)19/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyOBFCGCBFQDADIY-UHFFFAOYSA-N
XLogP2.47
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 21278839
2-(2-oxo-1,3-benzothiazol-3-yl)-N-piperidin-1-ylacetamide
CID 14221224
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 15999898
2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080447

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one (CID 807438) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2ccccc21)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is OBFCGCBFQDADIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14(16-9-5-1-2-6-10-16)11-17-12-7-3-4-8-13(12)20-15(17)19/h3-4,7-8H,1-2,5-6,9-11H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 290.39 g/mol, XLogP of 2.47, 2 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)-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 807438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).