2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide

C14H17N3O5S — CID 100763639

IUPAC2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)CC[S@@](=O)C1
InChIInChI=1S/C14H17N3O5S/c1-10-8-16(5-6-23(22)9-10)14(19)13(18)15-11-3-2-4-12(7-11)17(20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,18)/t10-,23-/m1/s1
InChIKeyMSHNNNGRBKZDKG-DJNLSKAYSA-N
MW339.37 g/mol
LogP0.76
Rot. Bonds2

About 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide

2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide (PubChem CID 100763639) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
PubChem CID100763639
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)CC[S@@](=O)C1
InChIInChI=1S/C14H17N3O5S/c1-10-8-16(5-6-23(22)9-10)14(19)13(18)15-11-3-2-4-12(7-11)17(20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,18)/t10-,23-/m1/s1
InChIKeyMSHNNNGRBKZDKG-DJNLSKAYSA-N
XLogP0.76
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
CID 108513312
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
N-(3-acetylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108514940
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline
CID 165364389
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide?
The IUPAC name of 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide (CID 100763639) is 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide?
The canonical SMILES for 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)CC[S@@](=O)C1.
What is the InChIKey of 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide?
The InChIKey is MSHNNNGRBKZDKG-DJNLSKAYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-10-8-16(5-6-23(22)9-10)14(19)13(18)15-11-3-2-4-12(7-11)17(20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,18)/t10-,23-/m1/s1.
What are the key properties of 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide?
2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide has a molecular weight of 339.37 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide is sourced from PubChem (CID 100763639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).