2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide

C20H20FN3O3S — CID 31721153

IUPAC2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H20FN3O3S/c1-11(2)18(24-19(26)13-5-3-4-6-14(13)21)20(27)22-12-7-8-16-15(9-12)23-17(25)10-28-16/h3-9,11,18H,10H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyGRMZEXUBSKVOAN-SFHVURJKSA-N
MW401.46 g/mol
LogP3.26
Rot. Bonds5

About 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide

2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide (PubChem CID 31721153) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide
PubChem CID31721153
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H20FN3O3S/c1-11(2)18(24-19(26)13-5-3-4-6-14(13)21)20(27)22-12-7-8-16-15(9-12)23-17(25)10-28-16/h3-9,11,18H,10H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyGRMZEXUBSKVOAN-SFHVURJKSA-N
XLogP3.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 43699749
2,2-difluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 113219045
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
2,5-difluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015355
3-(2-fluorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 38723282
2-fluoro-N-[3-methyl-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxobutan-2-yl]benzamide
CID 46414003
2-fluoro-N-[3-methyl-1-oxo-1-[3-(piperidin-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55654631
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
3-amino-2-methoxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 106111669
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide (CID 31721153) is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide?
The InChIKey is GRMZEXUBSKVOAN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-11(2)18(24-19(26)13-5-3-4-6-14(13)21)20(27)22-12-7-8-16-15(9-12)23-17(25)10-28-16/h3-9,11,18H,10H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide?
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide has a molecular weight of 401.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 31721153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).