methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C22H21N5O5S — CID 55651520

IUPACmethyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)CCCc3nc(-c4ccc(OC)cc4)no3)n2)c[nH]1
InChIInChI=1S/C22H21N5O5S/c1-30-15-8-6-13(7-9-15)20-26-19(32-27-20)5-3-4-18(28)25-22-24-17(12-33-22)14-10-16(23-11-14)21(29)31-2/h6-12,23H,3-5H2,1-2H3,(H,24,25,28)
InChIKeyOWWXPJZKTLNXCU-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.94
Rot. Bonds9

About methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 55651520) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID55651520
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Namemethyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)CCCc3nc(-c4ccc(OC)cc4)no3)n2)c[nH]1
InChIInChI=1S/C22H21N5O5S/c1-30-15-8-6-13(7-9-15)20-26-19(32-27-20)5-3-4-18(28)25-22-24-17(12-33-22)14-10-16(23-11-14)21(29)31-2/h6-12,23H,3-5H2,1-2H3,(H,24,25,28)
InChIKeyOWWXPJZKTLNXCU-UHFFFAOYSA-N
XLogP3.94
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate 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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55649839
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 23613878
methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702153
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 71296571
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38910434
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 37002957
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 17354519
methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55548975
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
CID 46460562
4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26051072
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 96559554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 55651520) is methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)CCCc3nc(-c4ccc(OC)cc4)no3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is OWWXPJZKTLNXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-30-15-8-6-13(7-9-15)20-26-19(32-27-20)5-3-4-18(28)25-22-24-17(12-33-22)14-10-16(23-11-14)21(29)31-2/h6-12,23H,3-5H2,1-2H3,(H,24,25,28).
What are the key properties of methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55651520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).