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

C23H21F2N3O4S — CID 55336741

IUPACN-[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
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C23H21F2N3O4S/c1-12(2)20(27-21(29)19-14(24)4-3-5-15(19)25)22(30)28-23-26-16(11-33-23)13-6-7-17-18(10-13)32-9-8-31-17/h3-7,10-12,20H,8-9H2,1-2H3,(H,27,29)(H,26,28,30)
InChIKeyISTSQQJPRLHPCN-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 55336741) has the molecular formula C23H21F2N3O4S and a molecular weight of 473.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID55336741
Molecular FormulaC23H21F2N3O4S
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC NameN-[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
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C23H21F2N3O4S/c1-12(2)20(27-21(29)19-14(24)4-3-5-15(19)25)22(30)28-23-26-16(11-33-23)13-6-7-17-18(10-13)32-9-8-31-17/h3-7,10-12,20H,8-9H2,1-2H3,(H,27,29)(H,26,28,30)
InChIKeyISTSQQJPRLHPCN-UHFFFAOYSA-N
XLogP4.25
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55336811
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
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
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 41079726
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylpentanamide
CID 75981896
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 24568899
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2501062
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16608858
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methoxy-5-methylbenzamide
CID 34053840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of 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?
The InChIKey is ISTSQQJPRLHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S/c1-12(2)20(27-21(29)19-14(24)4-3-5-15(19)25)22(30)28-23-26-16(11-33-23)13-6-7-17-18(10-13)32-9-8-31-17/h3-7,10-12,20H,8-9H2,1-2H3,(H,27,29)(H,26,28,30).
What are the key properties of 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?
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 has a molecular weight of 473.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55336741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).