methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate

C25H28N2O4S — CID 2194717

IUPACmethyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCCCC(=O)N(c1ccc(C(=O)OC)cc1)c1nc(-c2ccc(OCC)cc2)c(CC)s1
InChIInChI=1S/C25H28N2O4S/c1-5-8-22(28)27(19-13-9-18(10-14-19)24(29)30-4)25-26-23(21(6-2)32-25)17-11-15-20(16-12-17)31-7-3/h9-16H,5-8H2,1-4H3
InChIKeyOSGVZAUQWYAYOB-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.02
Rot. Bonds9

About methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate

methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 2194717) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate
PubChem CID2194717
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Namemethyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCCCC(=O)N(c1ccc(C(=O)OC)cc1)c1nc(-c2ccc(OCC)cc2)c(CC)s1
InChIInChI=1S/C25H28N2O4S/c1-5-8-22(28)27(19-13-9-18(10-14-19)24(29)30-4)25-26-23(21(6-2)32-25)17-11-15-20(16-12-17)31-7-3/h9-16H,5-8H2,1-4H3
InChIKeyOSGVZAUQWYAYOB-UHFFFAOYSA-N
XLogP6.02
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 2194632
N-(3,4-dichlorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 2194677
4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid
CID 1313486
4-(4-ethoxyphenyl)-N-[4-(4-ethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126199401
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-(3-methylphenyl)propanamide
CID 1303421
N-(2-methylphenyl)-N-(4-phenyl-5-propyl-1,3-thiazol-2-yl)butanamide
CID 2194793
[4-(4-ethoxyphenyl)-2-methyl-1,3-thiazol-5-yl]methanol
CID 131866767
methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111719
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4284156
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
CID 171698039
methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
CID 163208106

Frequently Asked Questions

What is the IUPAC name of methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate (CID 2194717) is methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate is CCCC(=O)N(c1ccc(C(=O)OC)cc1)c1nc(-c2ccc(OCC)cc2)c(CC)s1.
What is the InChIKey of methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is OSGVZAUQWYAYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-5-8-22(28)27(19-13-9-18(10-14-19)24(29)30-4)25-26-23(21(6-2)32-25)17-11-15-20(16-12-17)31-7-3/h9-16H,5-8H2,1-4H3.
What are the key properties of methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate?
methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 452.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butanoyl-[4-(4-ethoxyphenyl)-5-ethyl-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 2194717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).