N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C27H26N2O4S — CID 1139497

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C27H26N2O4S/c1-31-24-14-13-20(17-25(24)32-2)15-16-29(26(30)18-33-22-11-7-4-8-12-22)27-28-23(19-34-27)21-9-5-3-6-10-21/h3-14,17,19H,15-16,18H2,1-2H3
InChIKeyZEQDNYJYTDOTJH-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.48
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1139497) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID1139497
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C27H26N2O4S/c1-31-24-14-13-20(17-25(24)32-2)15-16-29(26(30)18-33-22-11-7-4-8-12-22)27-28-23(19-34-27)21-9-5-3-6-10-21/h3-14,17,19H,15-16,18H2,1-2H3
InChIKeyZEQDNYJYTDOTJH-UHFFFAOYSA-N
XLogP5.48
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 1139497) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is COc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is ZEQDNYJYTDOTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-31-24-14-13-20(17-25(24)32-2)15-16-29(26(30)18-33-22-11-7-4-8-12-22)27-28-23(19-34-27)21-9-5-3-6-10-21/h3-14,17,19H,15-16,18H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 474.58 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1139497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).