1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C28H39N3O3S — CID 3777211

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C28H39N3O3S/c1-7-9-10-21(8-2)17-29-28(32)23-16-25(24-18-35-20(4)30-24)31(19(23)3)14-13-22-11-12-26(33-5)27(15-22)34-6/h11-12,15-16,18,21H,7-10,13-14,17H2,1-6H3,(H,29,32)
InChIKeyAHCFUCFWMRDPRI-UHFFFAOYSA-N
MW497.71 g/mol
LogP6.43
Rot. Bonds13

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3777211) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3777211
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C28H39N3O3S/c1-7-9-10-21(8-2)17-29-28(32)23-16-25(24-18-35-20(4)30-24)31(19(23)3)14-13-22-11-12-26(33-5)27(15-22)34-6/h11-12,15-16,18,21H,7-10,13-14,17H2,1-6H3,(H,29,32)
InChIKeyAHCFUCFWMRDPRI-UHFFFAOYSA-N
XLogP6.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3761547
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740362
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3337512
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3759435
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3687242
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740388
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3871100
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3705215
N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3865134
N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3705177
N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3692819

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3777211) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is AHCFUCFWMRDPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-7-9-10-21(8-2)17-29-28(32)23-16-25(24-18-35-20(4)30-24)31(19(23)3)14-13-22-11-12-26(33-5)27(15-22)34-6/h11-12,15-16,18,21H,7-10,13-14,17H2,1-6H3,(H,29,32).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3777211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).