N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide

C16H17N3O4S — CID 94813038

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide
SMILESC[C@@](C#N)(NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1
InChIInChI=1S/C16H17N3O4S/c1-16(10-17,12-6-7-12)18-14(20)8-19-15(21)13-5-3-2-4-11(13)9-24(19,22)23/h2-5,12H,6-9H2,1H3,(H,18,20)/t16-/m0/s1
InChIKeyGWOHLSVDVJONKZ-INIZCTEOSA-N
MW347.40 g/mol
LogP0.78
Rot. Bonds4

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide (PubChem CID 94813038) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide
PubChem CID94813038
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide
SMILESC[C@@](C#N)(NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1
InChIInChI=1S/C16H17N3O4S/c1-16(10-17,12-6-7-12)18-14(20)8-19-15(21)13-5-3-2-4-11(13)9-24(19,22)23/h2-5,12H,6-9H2,1H3,(H,18,20)/t16-/m0/s1
InChIKeyGWOHLSVDVJONKZ-INIZCTEOSA-N
XLogP0.78
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 40821789
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350192
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804473
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7350365
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756933
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34944915
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7998536
N-ethyl-N-(2-methylprop-2-enyl)-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide
CID 52810332
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78790054
2,2-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-2λ6,3-benzothiazin-4-one
CID 51100936
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide (CID 94813038) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide is C[C@@](C#N)(NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide?
The InChIKey is GWOHLSVDVJONKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-16(10-17,12-6-7-12)18-14(20)8-19-15(21)13-5-3-2-4-11(13)9-24(19,22)23/h2-5,12H,6-9H2,1H3,(H,18,20)/t16-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide has a molecular weight of 347.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide is sourced from PubChem (CID 94813038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).