(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide

C13H17N3O4S — CID 124844078

IUPAC(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC[S@]1=O
InChIInChI=1S/C13H17N3O4S/c1-10-6-7-15(8-9-21(10)20)13(17)14-11-2-4-12(5-3-11)16(18)19/h2-5,10H,6-9H2,1H3,(H,14,17)/t10-,21-/m1/s1
InChIKeyFPDQMMYELPXMOZ-LADRHHBVSA-N
MW311.36 g/mol
LogP1.97
Rot. Bonds2

About (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide

(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 124844078) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID124844078
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC[S@]1=O
InChIInChI=1S/C13H17N3O4S/c1-10-6-7-15(8-9-21(10)20)13(17)14-11-2-4-12(5-3-11)16(18)19/h2-5,10H,6-9H2,1H3,(H,14,17)/t10-,21-/m1/s1
InChIKeyFPDQMMYELPXMOZ-LADRHHBVSA-N
XLogP1.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide 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

4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
4-benzoyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134049478
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
N-(9H-fluoren-2-yl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 167820157
2-methyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 3456969
4-cyclohexyl-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7346790
[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30016751
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 124885359

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide (CID 124844078) is (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide is C[C@@H]1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC[S@]1=O.
What is the InChIKey of (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is FPDQMMYELPXMOZ-LADRHHBVSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-10-6-7-15(8-9-21(10)20)13(17)14-11-2-4-12(5-3-11)16(18)19/h2-5,10H,6-9H2,1H3,(H,14,17)/t10-,21-/m1/s1.
What are the key properties of (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124844078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).