2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone

C17H18N2OS — CID 84597684

IUPAC2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
SMILESNC(C(=O)N1CCSc2ccccc2C1)c1ccccc1
InChIInChI=1S/C17H18N2OS/c18-16(13-6-2-1-3-7-13)17(20)19-10-11-21-15-9-5-4-8-14(15)12-19/h1-9,16H,10-12,18H2
InChIKeyOBXWLUSXFPNBSZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.82
Rot. Bonds2

About 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone

2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone (PubChem CID 84597684) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
PubChem CID84597684
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
SMILESNC(C(=O)N1CCSc2ccccc2C1)c1ccccc1
InChIInChI=1S/C17H18N2OS/c18-16(13-6-2-1-3-7-13)17(20)19-10-11-21-15-9-5-4-8-14(15)12-19/h1-9,16H,10-12,18H2
InChIKeyOBXWLUSXFPNBSZ-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
CID 127023232
2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 15291657
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503
2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
CID 86784325
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
CID 159600061
4-(2-amino-2-phenylacetyl)-1-methyl-1,4-diazepan-2-one
CID 102888815
2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-phenylethanone
CID 115977081
2-amino-2-phenyl-1-(4-phenylpiperidin-1-yl)ethanone
CID 119278410

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone?
The IUPAC name of 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone (CID 84597684) is 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone.
What is the SMILES notation for 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone?
The canonical SMILES for 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone is NC(C(=O)N1CCSc2ccccc2C1)c1ccccc1.
What is the InChIKey of 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone?
The InChIKey is OBXWLUSXFPNBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-16(13-6-2-1-3-7-13)17(20)19-10-11-21-15-9-5-4-8-14(15)12-19/h1-9,16H,10-12,18H2.
What are the key properties of 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone?
2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone has a molecular weight of 298.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone is sourced from PubChem (CID 84597684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).