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

C21H20N2O5S — CID 24599264

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-26-14-5-3-13(4-6-14)16(24)7-8-20(25)23-21-22-15-11-17-18(12-19(15)29-21)28-10-9-27-17/h3-6,11-12H,2,7-10H2,1H3,(H,22,23,25)
InChIKeyGFJYHEHLFYDGCR-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.07
Rot. Bonds7

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

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 24599264) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID24599264
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-26-14-5-3-13(4-6-14)16(24)7-8-20(25)23-21-22-15-11-17-18(12-19(15)29-21)28-10-9-27-17/h3-6,11-12H,2,7-10H2,1H3,(H,22,23,25)
InChIKeyGFJYHEHLFYDGCR-UHFFFAOYSA-N
XLogP4.07
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-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)-6-ethoxypyridine-3-carboxamide
CID 47047868
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-methylphenoxy)propanamide
CID 167825990
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512
N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17483763
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
4-(4-ethoxyphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 17436186
4-(4-ethoxyphenyl)-N-[4-(4-ethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126199401
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

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide (CID 24599264) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is GFJYHEHLFYDGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-26-14-5-3-13(4-6-14)16(24)7-8-20(25)23-21-22-15-11-17-18(12-19(15)29-21)28-10-9-27-17/h3-6,11-12H,2,7-10H2,1H3,(H,22,23,25).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 412.47 g/mol, XLogP of 4.07, 7 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)-4-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 24599264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).