4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide

C21H19N3O5S — CID 56564610

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C21H19N3O5S/c25-19(5-6-20(26)24-7-8-27-15-4-2-1-3-14(15)24)23-21-22-13-11-16-17(12-18(13)30-21)29-10-9-28-16/h1-4,11-12H,5-10H2,(H,22,23,25)
InChIKeyQJWXLGCFUQGAIC-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.21
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide (PubChem CID 56564610) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
PubChem CID56564610
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C21H19N3O5S/c25-19(5-6-20(26)24-7-8-27-15-4-2-1-3-14(15)24)23-21-22-13-11-16-17(12-18(13)30-21)29-10-9-28-16/h1-4,11-12H,5-10H2,(H,22,23,25)
InChIKeyQJWXLGCFUQGAIC-UHFFFAOYSA-N
XLogP3.21
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide with MolForge

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16563427
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 56564650
4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17483763
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55368463
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 24599264
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide (CID 56564610) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCOc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide?
The InChIKey is QJWXLGCFUQGAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-19(5-6-20(26)24-7-8-27-15-4-2-1-3-14(15)24)23-21-22-13-11-16-17(12-18(13)30-21)29-10-9-28-16/h1-4,11-12H,5-10H2,(H,22,23,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide has a molecular weight of 425.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 56564610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).