N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride

C20H24ClN3O2S — CID 120884933

IUPACN-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H23N3O2S.ClH/c21-10-12-23(11-8-15-4-2-1-3-5-15)20(25)16-6-7-18-17(14-16)22-19(24)9-13-26-18;/h1-7,14H,8-13,21H2,(H,22,24);1H
InChIKeyXOWHTNXNGIDVJE-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.19
Rot. Bonds6

About N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride

N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 120884933) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
PubChem CID120884933
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC NameN-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H23N3O2S.ClH/c21-10-12-23(11-8-15-4-2-1-3-5-15)20(25)16-6-7-18-17(14-16)22-19(24)9-13-26-18;/h1-7,14H,8-13,21H2,(H,22,24);1H
InChIKeyXOWHTNXNGIDVJE-UHFFFAOYSA-N
XLogP3.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 120884934
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
3-N-(2-aminoethyl)-1-N,1-N-dimethyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120885749
N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884917
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120885633
N-(2-aminoethyl)-2-methyl-1,3-dioxo-N-(2-phenylethyl)isoindole-5-carboxamide
CID 120886128
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 31151011
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N-(2-aminoethyl)-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)benzamide;dihydrochloride
CID 120884829
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride (CID 120884933) is N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride is Cl.NCCN(CCc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The InChIKey is XOWHTNXNGIDVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c21-10-12-23(11-8-15-4-2-1-3-5-15)20(25)16-6-7-18-17(14-16)22-19(24)9-13-26-18;/h1-7,14H,8-13,21H2,(H,22,24);1H.
What are the key properties of N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 120884933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).