2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide

C24H24N4O3S — CID 60622718

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H24N4O3S/c1-27(2)8-9-28(14-18-5-3-4-17(10-18)13-25)23(29)12-20-15-32-24(26-20)19-6-7-21-22(11-19)31-16-30-21/h3-7,10-11,15H,8-9,12,14,16H2,1-2H3
InChIKeyKEEJPUWAIGOFIH-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.54
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 60622718) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID60622718
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H24N4O3S/c1-27(2)8-9-28(14-18-5-3-4-17(10-18)13-25)23(29)12-20-15-32-24(26-20)19-6-7-21-22(11-19)31-16-30-21/h3-7,10-11,15H,8-9,12,14,16H2,1-2H3
InChIKeyKEEJPUWAIGOFIH-UHFFFAOYSA-N
XLogP3.54
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 60622718) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is KEEJPUWAIGOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27(2)8-9-28(14-18-5-3-4-17(10-18)13-25)23(29)12-20-15-32-24(26-20)19-6-7-21-22(11-19)31-16-30-21/h3-7,10-11,15H,8-9,12,14,16H2,1-2H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 60622718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).