ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

C25H31N3O4S — CID 4204599

IUPACethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCC(C)C)c(C)n2CCc2ccc(OC)cc2)cs1
InChIInChI=1S/C25H31N3O4S/c1-6-32-25(30)24-27-21(15-33-24)22-13-20(23(29)26-14-16(2)3)17(4)28(22)12-11-18-7-9-19(31-5)10-8-18/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,26,29)
InChIKeyDHIZYNMLLDCIRZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.73
Rot. Bonds10

About ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 4204599) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID4204599
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nameethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCC(C)C)c(C)n2CCc2ccc(OC)cc2)cs1
InChIInChI=1S/C25H31N3O4S/c1-6-32-25(30)24-27-21(15-33-24)22-13-20(23(29)26-14-16(2)3)17(4)28(22)12-11-18-7-9-19(31-5)10-8-18/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,26,29)
InChIKeyDHIZYNMLLDCIRZ-UHFFFAOYSA-N
XLogP4.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204291
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3705176
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204596
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066
ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 58740310
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3557920
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 4204599) is ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(=O)NCC(C)C)c(C)n2CCc2ccc(OC)cc2)cs1.
What is the InChIKey of ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is DHIZYNMLLDCIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-6-32-25(30)24-27-21(15-33-24)22-13-20(23(29)26-14-16(2)3)17(4)28(22)12-11-18-7-9-19(31-5)10-8-18/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,26,29).
What are the key properties of ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 4204599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).