N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid

C24H25N3O6S — CID 69043521

IUPACN-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(C(C)(C)C#N)ccc1NC(=O)c1ccc(OC)c(OC)c1.O=C(O)c1cncs1
InChIInChI=1S/C20H22N2O4.C4H3NO2S/c1-20(2,12-21)14-7-8-15(17(11-14)25-4)22-19(23)13-6-9-16(24-3)18(10-13)26-5;6-4(7)3-1-5-2-8-3/h6-11H,1-5H3,(H,22,23);1-2H,(H,6,7)
InChIKeyDLCXIIFJOWAWGR-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.61
Rot. Bonds7

About N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid

N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid (PubChem CID 69043521) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound NameN-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid
PubChem CID69043521
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC NameN-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(C(C)(C)C#N)ccc1NC(=O)c1ccc(OC)c(OC)c1.O=C(O)c1cncs1
InChIInChI=1S/C20H22N2O4.C4H3NO2S/c1-20(2,12-21)14-7-8-15(17(11-14)25-4)22-19(23)13-6-9-16(24-3)18(10-13)26-5;6-4(7)3-1-5-2-8-3/h6-11H,1-5H3,(H,22,23);1-2H,(H,6,7)
InChIKeyDLCXIIFJOWAWGR-UHFFFAOYSA-N
XLogP4.61
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid?
The IUPAC name of N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid (CID 69043521) is N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid?
The canonical SMILES for N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid is COc1cc(C(C)(C)C#N)ccc1NC(=O)c1ccc(OC)c(OC)c1.O=C(O)c1cncs1.
What is the InChIKey of N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid?
The InChIKey is DLCXIIFJOWAWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.C4H3NO2S/c1-20(2,12-21)14-7-8-15(17(11-14)25-4)22-19(23)13-6-9-16(24-3)18(10-13)26-5;6-4(7)3-1-5-2-8-3/h6-11H,1-5H3,(H,22,23);1-2H,(H,6,7).
What are the key properties of N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid?
N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69043521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).