N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C24H24N4O6S — CID 3205333

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H24N4O6S/c1-32-18-5-2-16(3-6-18)13-26-22(30)14-28(17-4-7-19-20(12-17)34-15-33-19)23(31)9-8-21(29)27-24-25-10-11-35-24/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyACUAYOFDJUIVFR-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.95
Rot. Bonds10

About N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205333) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205333
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H24N4O6S/c1-32-18-5-2-16(3-6-18)13-26-22(30)14-28(17-4-7-19-20(12-17)34-15-33-19)23(31)9-8-21(29)27-24-25-10-11-35-24/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyACUAYOFDJUIVFR-UHFFFAOYSA-N
XLogP2.95
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205333) is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ACUAYOFDJUIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-32-18-5-2-16(3-6-18)13-26-22(30)14-28(17-4-7-19-20(12-17)34-15-33-19)23(31)9-8-21(29)27-24-25-10-11-35-24/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 496.55 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).