2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C32H34N4O6S2 — CID 167267142

IUPAC2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)COc2cc(CC3(C)Cc4cccc(OCC(=O)N(C)c5nccs5)c4O3)cc3c2OC(C)(C)C3)n1
InChIInChI=1S/C32H34N4O6S2/c1-19-18-44-29(34-19)35-25(37)16-39-24-12-20(11-22-14-31(2,3)41-28(22)24)13-32(4)15-21-7-6-8-23(27(21)42-32)40-17-26(38)36(5)30-33-9-10-43-30/h6-12,18H,13-17H2,1-5H3,(H,34,35,37)
InChIKeyBNNNXQUMQTZVEA-UHFFFAOYSA-N
MW634.78 g/mol
LogP5.62
Rot. Bonds10

About 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 167267142) has the molecular formula C32H34N4O6S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID167267142
Molecular FormulaC32H34N4O6S2
Molecular Weight634.78 g/mol
Exact Mass634.19
IUPAC Name2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)COc2cc(CC3(C)Cc4cccc(OCC(=O)N(C)c5nccs5)c4O3)cc3c2OC(C)(C)C3)n1
InChIInChI=1S/C32H34N4O6S2/c1-19-18-44-29(34-19)35-25(37)16-39-24-12-20(11-22-14-31(2,3)41-28(22)24)13-32(4)15-21-7-6-8-23(27(21)42-32)40-17-26(38)36(5)30-33-9-10-43-30/h6-12,18H,13-17H2,1-5H3,(H,34,35,37)
InChIKeyBNNNXQUMQTZVEA-UHFFFAOYSA-N
XLogP5.62
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 167267142) is 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)COc2cc(CC3(C)Cc4cccc(OCC(=O)N(C)c5nccs5)c4O3)cc3c2OC(C)(C)C3)n1.
What is the InChIKey of 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is BNNNXQUMQTZVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S2/c1-19-18-44-29(34-19)35-25(37)16-39-24-12-20(11-22-14-31(2,3)41-28(22)24)13-32(4)15-21-7-6-8-23(27(21)42-32)40-17-26(38)36(5)30-33-9-10-43-30/h6-12,18H,13-17H2,1-5H3,(H,34,35,37).
What are the key properties of 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 634.78 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-5-[[2-methyl-7-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]-3H-1-benzofuran-7-yl]oxy]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 167267142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).