N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide

C28H28N2O5S — CID 1172751

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
SMILESCOc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1
InChIInChI=1S/C28H28N2O5S/c1-32-22-12-10-21(11-13-22)24-19-36-28(29-24)30(27(31)18-35-23-7-5-4-6-8-23)16-15-20-9-14-25(33-2)26(17-20)34-3/h4-14,17,19H,15-16,18H2,1-3H3
InChIKeyKUASIVOVTCWMHL-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.49
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide (PubChem CID 1172751) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
PubChem CID1172751
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
SMILESCOc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1
InChIInChI=1S/C28H28N2O5S/c1-32-22-12-10-21(11-13-22)24-19-36-28(29-24)30(27(31)18-35-23-7-5-4-6-8-23)16-15-20-9-14-25(33-2)26(17-20)34-3/h4-14,17,19H,15-16,18H2,1-3H3
InChIKeyKUASIVOVTCWMHL-UHFFFAOYSA-N
XLogP5.49
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide (CID 1172751) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide is COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The InChIKey is KUASIVOVTCWMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-32-22-12-10-21(11-13-22)24-19-36-28(29-24)30(27(31)18-35-23-7-5-4-6-8-23)16-15-20-9-14-25(33-2)26(17-20)34-3/h4-14,17,19H,15-16,18H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide has a molecular weight of 504.61 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 1172751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).