ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C25H27N3O4S — CID 55380885

IUPACethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc(CNC(C)=O)cc2)sc1C
InChIInChI=1S/C25H27N3O4S/c1-4-32-24(31)22-17(2)33-25(27-22)28(15-14-19-8-6-5-7-9-19)23(30)21-12-10-20(11-13-21)16-26-18(3)29/h5-13H,4,14-16H2,1-3H3,(H,26,29)
InChIKeyZCYYQLDSDDVPHI-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.15
Rot. Bonds9

About ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55380885) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55380885
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Nameethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc(CNC(C)=O)cc2)sc1C
InChIInChI=1S/C25H27N3O4S/c1-4-32-24(31)22-17(2)33-25(27-22)28(15-14-19-8-6-5-7-9-19)23(30)21-12-10-20(11-13-21)16-26-18(3)29/h5-13H,4,14-16H2,1-3H3,(H,26,29)
InChIKeyZCYYQLDSDDVPHI-UHFFFAOYSA-N
XLogP4.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369791
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
ethyl 5-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369577
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 5-methyl-2-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55668667
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-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 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55452894
ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 55435102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 55380885) is ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2ccc(CNC(C)=O)cc2)sc1C.
What is the InChIKey of ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZCYYQLDSDDVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-32-24(31)22-17(2)33-25(27-22)28(15-14-19-8-6-5-7-9-19)23(30)21-12-10-20(11-13-21)16-26-18(3)29/h5-13H,4,14-16H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55380885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).