dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate

C24H25N3O5S — CID 168648959

IUPACdimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C=CC=C1
InChIInChI=1S/C24H25N3O5S/c1-30-23(28)20-5-3-4-10-27(21(20)24(29)31-2)19-8-6-17(7-9-19)22-25-18(16-33-22)15-26-11-13-32-14-12-26/h3-10,16H,11-15H2,1-2H3
InChIKeyKWMDSRXTRLPROL-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.13
Rot. Bonds6

About dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648959) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648959
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Namedimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C=CC=C1
InChIInChI=1S/C24H25N3O5S/c1-30-23(28)20-5-3-4-10-27(21(20)24(29)31-2)19-8-6-17(7-9-19)22-25-18(16-33-22)15-26-11-13-32-14-12-26/h3-10,16H,11-15H2,1-2H3
InChIKeyKWMDSRXTRLPROL-UHFFFAOYSA-N
XLogP3.13
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647412
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 30411462
4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 169354473
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168646676
dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
CID 168649994
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate (CID 168648959) is dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KWMDSRXTRLPROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-30-23(28)20-5-3-4-10-27(21(20)24(29)31-2)19-8-6-17(7-9-19)22-25-18(16-33-22)15-26-11-13-32-14-12-26/h3-10,16H,11-15H2,1-2H3.
What are the key properties of dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 467.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).