2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide

C20H19F2N3O2S — CID 7611981

IUPAC2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCc1nc2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1
InChIInChI=1S/C20H19F2N3O2S/c1-10(2)18(25-19(26)17-13(21)5-4-6-14(17)22)20(27)24-12-7-8-15-16(9-12)28-11(3)23-15/h4-10,18H,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyNZQJKQODCFJCLG-SFHVURJKSA-N
MW403.45 g/mol
LogP4.28
Rot. Bonds5

About 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 7611981) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID7611981
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCc1nc2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1
InChIInChI=1S/C20H19F2N3O2S/c1-10(2)18(25-19(26)17-13(21)5-4-6-14(17)22)20(27)24-12-7-8-15-16(9-12)28-11(3)23-15/h4-10,18H,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyNZQJKQODCFJCLG-SFHVURJKSA-N
XLogP4.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646610
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 23646581
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11179962
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11261159
(2S)-N-[(2R)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11386863
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]butanamide
CID 23646593
acs.jmedchem.1c00409_ST.214
CID 71739852
2,3,4,5,6-Pentafluoro-N-(2-sulfamoyl-benzothiazol-6-yl)-benzamide
CID 10574278

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide (CID 7611981) is 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide is Cc1nc2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1.
What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is NZQJKQODCFJCLG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-10(2)18(25-19(26)17-13(21)5-4-6-14(17)22)20(27)24-12-7-8-15-16(9-12)28-11(3)23-15/h4-10,18H,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 403.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 7611981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).