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

C20H23N3O2S — CID 120884934

IUPACN-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESNCCN(CCc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H23N3O2S/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)
InChIKeyATJQCBQUZQBZAY-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.76
Rot. Bonds6

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

N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 120884934) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID120884934
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESNCCN(CCc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H23N3O2S/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)
InChIKeyATJQCBQUZQBZAY-UHFFFAOYSA-N
XLogP2.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.76
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 with MolForge

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Related Compounds

N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120884933
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-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884917
N-(2-aminoethyl)-2-methyl-1,3-dioxo-N-(2-phenylethyl)isoindole-5-carboxamide
CID 120886128
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 31151011
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149

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?
The IUPAC name of N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 120884934) is N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is 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?
The InChIKey is ATJQCBQUZQBZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/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).
What are the key properties of N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 2.76, 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 is sourced from PubChem (CID 120884934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).