2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H24N2O4S — CID 6624769

IUPAC2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1cc(C)c2c(CC(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)coc2c1
InChIInChI=1S/C21H24N2O4S/c1-11(2)9-27-20(25)19-14(5)22-21(28-19)23-17(24)8-15-10-26-16-7-12(3)6-13(4)18(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,22,23,24)
InChIKeyZYQAYIGUSKMMPC-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.81
Rot. Bonds6

About 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6624769) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6624769
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1cc(C)c2c(CC(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)coc2c1
InChIInChI=1S/C21H24N2O4S/c1-11(2)9-27-20(25)19-14(5)22-21(28-19)23-17(24)8-15-10-26-16-7-12(3)6-13(4)18(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,22,23,24)
InChIKeyZYQAYIGUSKMMPC-UHFFFAOYSA-N
XLogP4.81
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6624769) is 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1cc(C)c2c(CC(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)coc2c1.
What is the InChIKey of 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZYQAYIGUSKMMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-11(2)9-27-20(25)19-14(5)22-21(28-19)23-17(24)8-15-10-26-16-7-12(3)6-13(4)18(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,22,23,24).
What are the key properties of 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6624769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).