N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

C17H17N3O4S — CID 53481939

IUPACN-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
SMILESNCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2.O=CO
InChIInChI=1S/C16H15N3O2S.CH2O2/c17-7-8-18-15(20)10-5-6-14-12(9-10)19-16(21)11-3-1-2-4-13(11)22-14;2-1-3/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21);1H,(H,2,3)
InChIKeyMXJDXZZMSGPJHA-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.79
Rot. Bonds3

About N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid (PubChem CID 53481939) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
PubChem CID53481939
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
SMILESNCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2.O=CO
InChIInChI=1S/C16H15N3O2S.CH2O2/c17-7-8-18-15(20)10-5-6-14-12(9-10)19-16(21)11-3-1-2-4-13(11)22-14;2-1-3/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21);1H,(H,2,3)
InChIKeyMXJDXZZMSGPJHA-UHFFFAOYSA-N
XLogP1.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885137
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260647
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid?
The IUPAC name of N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid (CID 53481939) is N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid.
What is the SMILES notation for N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid?
The canonical SMILES for N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid is NCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2.O=CO.
What is the InChIKey of N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid?
The InChIKey is MXJDXZZMSGPJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S.CH2O2/c17-7-8-18-15(20)10-5-6-14-12(9-10)19-16(21)11-3-1-2-4-13(11)22-14;2-1-3/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21);1H,(H,2,3).
What are the key properties of N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid?
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid has a molecular weight of 359.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid is sourced from PubChem (CID 53481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).