N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H19F2N3O4S — CID 42146301

IUPACN-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C21H19F2N3O4S/c1-10(2)18(25-19(27)17-11(22)4-3-5-12(17)23)20(28)26-21-24-13-8-14-15(9-16(13)31-21)30-7-6-29-14/h3-5,8-10,18H,6-7H2,1-2H3,(H,25,27)(H,24,26,28)/t18-/m0/s1
InChIKeyXNMVHIICXMSFSY-SFHVURJKSA-N
MW447.46 g/mol
LogP3.74
Rot. Bonds5

About N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 42146301) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID42146301
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC NameN-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C21H19F2N3O4S/c1-10(2)18(25-19(27)17-11(22)4-3-5-12(17)23)20(28)26-21-24-13-8-14-15(9-16(13)31-21)30-7-6-29-14/h3-5,8-10,18H,6-7H2,1-2H3,(H,25,27)(H,24,26,28)/t18-/m0/s1
InChIKeyXNMVHIICXMSFSY-SFHVURJKSA-N
XLogP3.74
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide with MolForge

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Related Compounds

N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42146299
N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 42146145
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55336741
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 92830094
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 42146259
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methoxy-3-methylbutanamide
CID 154839464
2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 154837909
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 18164879
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 42146301) is N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is XNMVHIICXMSFSY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-10(2)18(25-19(27)17-11(22)4-3-5-12(17)23)20(28)26-21-24-13-8-14-15(9-16(13)31-21)30-7-6-29-14/h3-5,8-10,18H,6-7H2,1-2H3,(H,25,27)(H,24,26,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 447.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 42146301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).