N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C20H17N3O4S2 — CID 16563427

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C20H17N3O4S2/c24-18(5-6-23-13-3-1-2-4-16(13)28-11-19(23)25)22-20-21-12-9-14-15(10-17(12)29-20)27-8-7-26-14/h1-4,9-10H,5-8,11H2,(H,21,22,24)
InChIKeyNRMBQXRYYKRSNR-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.54
Rot. Bonds4

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 16563427) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID16563427
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C20H17N3O4S2/c24-18(5-6-23-13-3-1-2-4-16(13)28-11-19(23)25)22-20-21-12-9-14-15(10-17(12)29-20)27-8-7-26-14/h1-4,9-10H,5-8,11H2,(H,21,22,24)
InChIKeyNRMBQXRYYKRSNR-UHFFFAOYSA-N
XLogP3.54
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17448144
3-(3-oxo-1,4-benzothiazin-4-yl)-N-quinolin-3-ylpropanamide
CID 31031128
4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921794
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
N,N-dimethyl-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzamide
CID 29331567
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 55624895
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16562980

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of 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) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is O=C(CCN1C(=O)CSc2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is NRMBQXRYYKRSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c24-18(5-6-23-13-3-1-2-4-16(13)28-11-19(23)25)22-20-21-12-9-14-15(10-17(12)29-20)27-8-7-26-14/h1-4,9-10H,5-8,11H2,(H,21,22,24).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 427.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 16563427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).