N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C19H19N3O4S — CID 26461356

IUPACN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H19N3O4S/c1-12(13-4-3-5-15(10-13)22(25)26)21(2)19(24)14-6-7-17-16(11-14)20-18(23)8-9-27-17/h3-7,10-12H,8-9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyNGEFJZOASQHCKU-LBPRGKRZSA-N
MW385.45 g/mol
LogP3.86
Rot. Bonds4

About N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 26461356) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID26461356
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H19N3O4S/c1-12(13-4-3-5-15(10-13)22(25)26)21(2)19(24)14-6-7-17-16(11-14)20-18(23)8-9-27-17/h3-7,10-12H,8-9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyNGEFJZOASQHCKU-LBPRGKRZSA-N
XLogP3.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55408260
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 9487310
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 46533511
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 32761392
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55789656
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46601351
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 26461356) is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is NGEFJZOASQHCKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12(13-4-3-5-15(10-13)22(25)26)21(2)19(24)14-6-7-17-16(11-14)20-18(23)8-9-27-17/h3-7,10-12H,8-9H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 26461356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).