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

C33H40ClN3O3S — CID 3761547

IUPAC5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C33H40ClN3O3S/c1-6-8-11-23(7-2)20-35-32(38)26-19-29(28-21-41-33(36-28)25-12-9-10-13-27(25)34)37(22(26)3)17-16-24-14-15-30(39-4)31(18-24)40-5/h9-10,12-15,18-19,21,23H,6-8,11,16-17,20H2,1-5H3,(H,35,38)
InChIKeyOXCYTGMDVJGXJH-UHFFFAOYSA-N
MW594.22 g/mol
LogP8.45
Rot. Bonds14

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

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3761547) has the molecular formula C33H40ClN3O3S and a molecular weight of 594.22 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
PubChem CID3761547
Molecular FormulaC33H40ClN3O3S
Molecular Weight594.22 g/mol
Exact Mass593.25
IUPAC Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C33H40ClN3O3S/c1-6-8-11-23(7-2)20-35-32(38)26-19-29(28-21-41-33(36-28)25-12-9-10-13-27(25)34)37(22(26)3)17-16-24-14-15-30(39-4)31(18-24)40-5/h9-10,12-15,18-19,21,23H,6-8,11,16-17,20H2,1-5H3,(H,35,38)
InChIKeyOXCYTGMDVJGXJH-UHFFFAOYSA-N
XLogP8.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.22
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211
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
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
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
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)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3705177
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
N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3865134
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3692819
1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204291
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3856621

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide (CID 3761547) is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is OXCYTGMDVJGXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3S/c1-6-8-11-23(7-2)20-35-32(38)26-19-29(28-21-41-33(36-28)25-12-9-10-13-27(25)34)37(22(26)3)17-16-24-14-15-30(39-4)31(18-24)40-5/h9-10,12-15,18-19,21,23H,6-8,11,16-17,20H2,1-5H3,(H,35,38).
What are the key properties of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 594.22 g/mol, XLogP of 8.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3761547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).