ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

C21H29N3O4S — CID 5010949

IUPACethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCCCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(CC2CCCO2)c1C
InChIInChI=1S/C21H29N3O4S/c1-4-6-9-22-19(25)16-11-18(17-13-29-20(23-17)21(26)27-5-2)24(14(16)3)12-15-8-7-10-28-15/h11,13,15H,4-10,12H2,1-3H3,(H,22,25)
InChIKeyXEBNDUYCLDEZPN-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.81
Rot. Bonds9

About ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 5010949) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID5010949
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCCCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(CC2CCCO2)c1C
InChIInChI=1S/C21H29N3O4S/c1-4-6-9-22-19(25)16-11-18(17-13-29-20(23-17)21(26)27-5-2)24(14(16)3)12-15-8-7-10-28-15/h11,13,15H,4-10,12H2,1-3H3,(H,22,25)
InChIKeyXEBNDUYCLDEZPN-UHFFFAOYSA-N
XLogP3.81
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-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

ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3288885
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4983882
ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 58740310
N-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4989912
N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3692819
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4598975
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138
N-butyl-1-(cyclohexylmethyl)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10074848
1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5175191

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 5010949) is ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCCCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(CC2CCCO2)c1C.
What is the InChIKey of ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is XEBNDUYCLDEZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-4-6-9-22-19(25)16-11-18(17-13-29-20(23-17)21(26)27-5-2)24(14(16)3)12-15-8-7-10-28-15/h11,13,15H,4-10,12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 5010949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).