2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C25H26N2O3S — CID 147193830

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)N(c3ccccc3)c3nc4c(s3)CCCC4)c2O1
InChIInChI=1S/C25H26N2O3S/c1-25(2)15-17-9-8-13-20(23(17)30-25)29-16-22(28)27(18-10-4-3-5-11-18)24-26-19-12-6-7-14-21(19)31-24/h3-5,8-11,13H,6-7,12,14-16H2,1-2H3
InChIKeyCBYPDTBEYTVPKG-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.48
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 147193830) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID147193830
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)N(c3ccccc3)c3nc4c(s3)CCCC4)c2O1
InChIInChI=1S/C25H26N2O3S/c1-25(2)15-17-9-8-13-20(23(17)30-25)29-16-22(28)27(18-10-4-3-5-11-18)24-26-19-12-6-7-14-21(19)31-24/h3-5,8-11,13H,6-7,12,14-16H2,1-2H3
InChIKeyCBYPDTBEYTVPKG-UHFFFAOYSA-N
XLogP5.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 147193830) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC1(C)Cc2cccc(OCC(=O)N(c3ccccc3)c3nc4c(s3)CCCC4)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CBYPDTBEYTVPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-25(2)15-17-9-8-13-20(23(17)30-25)29-16-22(28)27(18-10-4-3-5-11-18)24-26-19-12-6-7-14-21(19)31-24/h3-5,8-11,13H,6-7,12,14-16H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 434.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 147193830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).