ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C25H26N2O5S — CID 55369791

IUPACethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc3c(c2)OCCCO3)sc1C
InChIInChI=1S/C25H26N2O5S/c1-3-30-24(29)22-17(2)33-25(26-22)27(13-12-18-8-5-4-6-9-18)23(28)19-10-11-20-21(16-19)32-15-7-14-31-20/h4-6,8-11,16H,3,7,12-15H2,1-2H3
InChIKeyLBNICXWFHOXXLC-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.68
Rot. Bonds7

About ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55369791) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55369791
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Nameethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc3c(c2)OCCCO3)sc1C
InChIInChI=1S/C25H26N2O5S/c1-3-30-24(29)22-17(2)33-25(26-22)27(13-12-18-8-5-4-6-9-18)23(28)19-10-11-20-21(16-19)32-15-7-14-31-20/h4-6,8-11,16H,3,7,12-15H2,1-2H3
InChIKeyLBNICXWFHOXXLC-UHFFFAOYSA-N
XLogP4.68
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55380885
ethyl 5-methyl-2-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55668667
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55668642
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55452894
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 42892657
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55923712
ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55596655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 55369791) is ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc3c(c2)OCCCO3)sc1C.
What is the InChIKey of ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is LBNICXWFHOXXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-3-30-24(29)22-17(2)33-25(26-22)27(13-12-18-8-5-4-6-9-18)23(28)19-10-11-20-21(16-19)32-15-7-14-31-20/h4-6,8-11,16H,3,7,12-15H2,1-2H3.
What are the key properties of ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55369791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).