5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C23H28N2O5S — CID 69285926

IUPAC5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(CN2C(=O)CCC(CC(=O)OC(C)(C)C)c3ccccc32)nc1C(=O)O
InChIInChI=1S/C23H28N2O5S/c1-5-17-21(22(28)29)24-18(31-17)13-25-16-9-7-6-8-15(16)14(10-11-19(25)26)12-20(27)30-23(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,28,29)
InChIKeyJHXHVCABASQNFI-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.55
Rot. Bonds6

About 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 69285926) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID69285926
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(CN2C(=O)CCC(CC(=O)OC(C)(C)C)c3ccccc32)nc1C(=O)O
InChIInChI=1S/C23H28N2O5S/c1-5-17-21(22(28)29)24-18(31-17)13-25-16-9-7-6-8-15(16)14(10-11-19(25)26)12-20(27)30-23(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,28,29)
InChIKeyJHXHVCABASQNFI-UHFFFAOYSA-N
XLogP4.55
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 69285926) is 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is CCc1sc(CN2C(=O)CCC(CC(=O)OC(C)(C)C)c3ccccc32)nc1C(=O)O.
What is the InChIKey of 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JHXHVCABASQNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-17-21(22(28)29)24-18(31-17)13-25-16-9-7-6-8-15(16)14(10-11-19(25)26)12-20(27)30-23(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,28,29).
What are the key properties of 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 444.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 69285926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).