N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H22N2O4S — CID 41110309

IUPACN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C25H22N2O4S/c1-2-29-19-9-10-20-23(15-19)32-25(26-20)27(16-17-6-4-3-5-7-17)24(28)18-8-11-21-22(14-18)31-13-12-30-21/h3-11,14-15H,2,12-13,16H2,1H3
InChIKeyWQHMCXLCBSGTMG-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.31
Rot. Bonds6

About N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 41110309) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID41110309
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC NameN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C25H22N2O4S/c1-2-29-19-9-10-20-23(15-19)32-25(26-20)27(16-17-6-4-3-5-7-17)24(28)18-8-11-21-22(14-18)31-13-12-30-21/h3-11,14-15H,2,12-13,16H2,1H3
InChIKeyWQHMCXLCBSGTMG-UHFFFAOYSA-N
XLogP5.31
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41110232
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30706542
N-benzyl-3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110274
N-benzyl-3,4,5-triethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110314
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110277
N-(1,3-benzothiazol-2-yl)-N-benzyl-1,3-benzodioxole-5-carboxamide
CID 41106848
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40982975
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340207
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40983450

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 41110309) is N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1.
What is the InChIKey of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WQHMCXLCBSGTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-2-29-19-9-10-20-23(15-19)32-25(26-20)27(16-17-6-4-3-5-7-17)24(28)18-8-11-21-22(14-18)31-13-12-30-21/h3-11,14-15H,2,12-13,16H2,1H3.
What are the key properties of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 41110309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).