2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide

C25H28N2O4S — CID 68708005

IUPAC2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(-c2nc(CCC(=O)c3ccccc3C(=O)N(C)C)cs2)cc1OCC
InChIInChI=1S/C25H28N2O4S/c1-5-30-22-14-11-17(15-23(22)31-6-2)24-26-18(16-32-24)12-13-21(28)19-9-7-8-10-20(19)25(29)27(3)4/h7-11,14-16H,5-6,12-13H2,1-4H3
InChIKeyUBACUBZLKZGSRS-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.12
Rot. Bonds10

About 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide

2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide (PubChem CID 68708005) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide
PubChem CID68708005
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(-c2nc(CCC(=O)c3ccccc3C(=O)N(C)C)cs2)cc1OCC
InChIInChI=1S/C25H28N2O4S/c1-5-30-22-14-11-17(15-23(22)31-6-2)24-26-18(16-32-24)12-13-21(28)19-9-7-8-10-20(19)25(29)27(3)4/h7-11,14-16H,5-6,12-13H2,1-4H3
InChIKeyUBACUBZLKZGSRS-UHFFFAOYSA-N
XLogP5.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-ethoxy-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7119214
2-[2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987679
methyl 2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 123132950
1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one
CID 174527211
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-2-ethoxybenzamide
CID 7518325
3,4-diethoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518505
[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl] propanoate
CID 175274809
ethyl 3-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485086
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-N-hydroxypyridine-2-carboxamide
CID 19041077
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
4-amino-6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 19041052

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide (CID 68708005) is 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide is CCOc1ccc(-c2nc(CCC(=O)c3ccccc3C(=O)N(C)C)cs2)cc1OCC.
What is the InChIKey of 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide?
The InChIKey is UBACUBZLKZGSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-5-30-22-14-11-17(15-23(22)31-6-2)24-26-18(16-32-24)12-13-21(28)19-9-7-8-10-20(19)25(29)27(3)4/h7-11,14-16H,5-6,12-13H2,1-4H3.
What are the key properties of 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide?
2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide has a molecular weight of 452.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 68708005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).