4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C41H44N4O10S2 — CID 158482411

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(NCc2ccc(OC)cc2)=C(c2ccccc2)S1(=O)=O.COCCN1C(=O)C(NCc2ccc3c(c2)OCO3)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C21H24N2O4S.C20H20N2O6S/c1-3-4-14-23-21(24)19(22-15-16-10-12-18(27-2)13-11-16)20(28(23,25)26)17-8-6-5-7-9-17;1-26-10-9-22-20(23)18(19(29(22,24)25)15-5-3-2-4-6-15)21-12-14-7-8-16-17(11-14)28-13-27-16/h5-13,22H,3-4,14-15H2,1-2H3;2-8,11,21H,9-10,12-13H2,1H3
InChIKeyHHRGHHUCZMTOLP-UHFFFAOYSA-N
MW816.96 g/mol
LogP4.82
Rot. Bonds15

About 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 158482411) has the molecular formula C41H44N4O10S2 and a molecular weight of 816.96 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID158482411
Molecular FormulaC41H44N4O10S2
Molecular Weight816.96 g/mol
Exact Mass816.25
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(NCc2ccc(OC)cc2)=C(c2ccccc2)S1(=O)=O.COCCN1C(=O)C(NCc2ccc3c(c2)OCO3)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C21H24N2O4S.C20H20N2O6S/c1-3-4-14-23-21(24)19(22-15-16-10-12-18(27-2)13-11-16)20(28(23,25)26)17-8-6-5-7-9-17;1-26-10-9-22-20(23)18(19(29(22,24)25)15-5-3-2-4-6-15)21-12-14-7-8-16-17(11-14)28-13-27-16/h5-13,22H,3-4,14-15H2,1-2H3;2-8,11,21H,9-10,12-13H2,1H3
InChIKeyHHRGHHUCZMTOLP-UHFFFAOYSA-N
XLogP4.82
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 158482411) is 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CCCCN1C(=O)C(NCc2ccc(OC)cc2)=C(c2ccccc2)S1(=O)=O.COCCN1C(=O)C(NCc2ccc3c(c2)OCO3)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is HHRGHHUCZMTOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S.C20H20N2O6S/c1-3-4-14-23-21(24)19(22-15-16-10-12-18(27-2)13-11-16)20(28(23,25)26)17-8-6-5-7-9-17;1-26-10-9-22-20(23)18(19(29(22,24)25)15-5-3-2-4-6-15)21-12-14-7-8-16-17(11-14)28-13-27-16/h5-13,22H,3-4,14-15H2,1-2H3;2-8,11,21H,9-10,12-13H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 816.96 g/mol, XLogP of 4.82, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 158482411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).