2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone

C15H18N2OS — CID 79537658

IUPAC2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
SMILESO=C(CC1CCCCCN1)c1nc2ccccc2s1
InChIInChI=1S/C15H18N2OS/c18-13(10-11-6-2-1-5-9-16-11)15-17-12-7-3-4-8-14(12)19-15/h3-4,7-8,11,16H,1-2,5-6,9-10H2
InChIKeyLOAXBSFAZNPGCC-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.40
Rot. Bonds3

About 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone

2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone (PubChem CID 79537658) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
PubChem CID79537658
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
SMILESO=C(CC1CCCCCN1)c1nc2ccccc2s1
InChIInChI=1S/C15H18N2OS/c18-13(10-11-6-2-1-5-9-16-11)15-17-12-7-3-4-8-14(12)19-15/h3-4,7-8,11,16H,1-2,5-6,9-10H2
InChIKeyLOAXBSFAZNPGCC-UHFFFAOYSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(piperidin-2-ylmethoxy)-1,3-benzothiazole;hydrochloride
CID 71636954
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-piperidin-2-yl-1-pyridin-2-ylethanone
CID 79539171
1-(2-hydroxyphenyl)-2-piperidin-2-ylethanone
CID 84684796
2-(azepan-2-yl)-1-(2-fluorophenyl)ethanone
CID 79538703
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
2-(2-piperidin-2-ylethoxy)-1,3-benzothiazole;hydrochloride
CID 71636566
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 25221049
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
1-(1-benzofuran-2-yl)-2-[(2S)-piperidin-2-yl]ethanone
CID 129368395

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone (CID 79537658) is 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone is O=C(CC1CCCCCN1)c1nc2ccccc2s1.
What is the InChIKey of 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone?
The InChIKey is LOAXBSFAZNPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c18-13(10-11-6-2-1-5-9-16-11)15-17-12-7-3-4-8-14(12)19-15/h3-4,7-8,11,16H,1-2,5-6,9-10H2.
What are the key properties of 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone?
2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone has a molecular weight of 274.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 79537658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).