4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C25H24N2O4S — CID 134254100

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H24N2O4S/c1-32-20-6-2-17(3-7-20)16-26-25(28)18-4-8-21-23(14-18)29-11-10-27(21)19-5-9-22-24(15-19)31-13-12-30-22/h2-9,14-15H,10-13,16H2,1H3,(H,26,28)
InChIKeyABJDXJOSMPXXLZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.64
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 134254100) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID134254100
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H24N2O4S/c1-32-20-6-2-17(3-7-20)16-26-25(28)18-4-8-21-23(14-18)29-11-10-27(21)19-5-9-22-24(15-19)31-13-12-30-22/h2-9,14-15H,10-13,16H2,1H3,(H,26,28)
InChIKeyABJDXJOSMPXXLZ-UHFFFAOYSA-N
XLogP4.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286586
4-[3-(1-cyanocyclopropyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254112
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286323
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 134254100) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is ABJDXJOSMPXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-32-20-6-2-17(3-7-20)16-26-25(28)18-4-8-21-23(14-18)29-11-10-27(21)19-5-9-22-24(15-19)31-13-12-30-22/h2-9,14-15H,10-13,16H2,1H3,(H,26,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 134254100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).