2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide

C16H15N3O3S — CID 71940186

IUPAC2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
SMILESN#CC(C(=O)CN1C(=O)CSc2ccccc21)C(=O)NC1CC1
InChIInChI=1S/C16H15N3O3S/c17-7-11(16(22)18-10-5-6-10)13(20)8-19-12-3-1-2-4-14(12)23-9-15(19)21/h1-4,10-11H,5-6,8-9H2,(H,18,22)
InChIKeyZFPOASROGJKHPR-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.11
Rot. Bonds5

About 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide

2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide (PubChem CID 71940186) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide.

Molecular Properties

Compound Name2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
PubChem CID71940186
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
SMILESN#CC(C(=O)CN1C(=O)CSc2ccccc21)C(=O)NC1CC1
InChIInChI=1S/C16H15N3O3S/c17-7-11(16(22)18-10-5-6-10)13(20)8-19-12-3-1-2-4-14(12)23-9-15(19)21/h1-4,10-11H,5-6,8-9H2,(H,18,22)
InChIKeyZFPOASROGJKHPR-UHFFFAOYSA-N
XLogP1.11
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
N-[(3S)-1-methyl-6-oxopiperidin-3-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 95632580
N-[cyclopropyl(phenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18131651
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
(2R)-2-cyano-N-cyclopropyl-3,6-dioxo-6-(4-phenylphenyl)hexanamide
CID 99625983
2-cyano-N-cyclopropyl-3,6-dioxo-6-(4-phenylphenyl)hexanamide
CID 91641621
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18146133
[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 96523603

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide?
The IUPAC name of 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide (CID 71940186) is 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide.
What is the SMILES notation for 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide?
The canonical SMILES for 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide is N#CC(C(=O)CN1C(=O)CSc2ccccc21)C(=O)NC1CC1.
What is the InChIKey of 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide?
The InChIKey is ZFPOASROGJKHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c17-7-11(16(22)18-10-5-6-10)13(20)8-19-12-3-1-2-4-14(12)23-9-15(19)21/h1-4,10-11H,5-6,8-9H2,(H,18,22).
What are the key properties of 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide?
2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide has a molecular weight of 329.38 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide is sourced from PubChem (CID 71940186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).