1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone

C19H22N2OS — CID 10544135

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone
SMILESO=C(CNCCc1ccccc1)N1CCCSc2ccccc21
InChIInChI=1S/C19H22N2OS/c22-19(15-20-12-11-16-7-2-1-3-8-16)21-13-6-14-23-18-10-5-4-9-17(18)21/h1-5,7-10,20H,6,11-15H2
InChIKeyILUVEQYILHLHNV-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.35
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone (PubChem CID 10544135) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone
PubChem CID10544135
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone
SMILESO=C(CNCCc1ccccc1)N1CCCSc2ccccc21
InChIInChI=1S/C19H22N2OS/c22-19(15-20-12-11-16-7-2-1-3-8-16)21-13-6-14-23-18-10-5-4-9-17(18)21/h1-5,7-10,20H,6,11-15H2
InChIKeyILUVEQYILHLHNV-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-phenylethylamino)ethanone
CID 3191782
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 98773902
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-phenylethylamino)propan-1-one
CID 109024285
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-one
CID 14257615
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
CID 18189945
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480
4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 30933468
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone (CID 10544135) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone is O=C(CNCCc1ccccc1)N1CCCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone?
The InChIKey is ILUVEQYILHLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c22-19(15-20-12-11-16-7-2-1-3-8-16)21-13-6-14-23-18-10-5-4-9-17(18)21/h1-5,7-10,20H,6,11-15H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone has a molecular weight of 326.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone is sourced from PubChem (CID 10544135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).