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

C34H41Cl2N3O4S — CID 3337512

IUPAC5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C34H41Cl2N3O4S/c1-6-8-9-23(7-2)19-37-34(40)28-18-30(29-21-44-33(38-29)20-43-27-16-25(35)15-26(36)17-27)39(22(28)3)13-12-24-10-11-31(41-4)32(14-24)42-5/h10-11,14-18,21,23H,6-9,12-13,19-20H2,1-5H3,(H,37,40)
InChIKeySNCQGHAAFDEHNS-UHFFFAOYSA-N
MW658.69 g/mol
LogP9.01
Rot. Bonds16

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

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3337512) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
PubChem CID3337512
Molecular FormulaC34H41Cl2N3O4S
Molecular Weight658.69 g/mol
Exact Mass657.22
IUPAC Name5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C34H41Cl2N3O4S/c1-6-8-9-23(7-2)19-37-34(40)28-18-30(29-21-44-33(38-29)20-43-27-16-25(35)15-26(36)17-27)39(22(28)3)13-12-24-10-11-31(41-4)32(14-24)42-5/h10-11,14-18,21,23H,6-9,12-13,19-20H2,1-5H3,(H,37,40)
InChIKeySNCQGHAAFDEHNS-UHFFFAOYSA-N
XLogP9.01
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide with MolForge

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Related Compounds

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3814957
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211
N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3875861
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-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740388
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-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3676397
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
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3707554
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-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3820670

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 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) is 5-[2-[(3,5-dichlorophenoxy)methyl]-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-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(3,5-dichlorophenoxy)methyl]-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(COc3cc(Cl)cc(Cl)c3)n2)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is SNCQGHAAFDEHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-6-8-9-23(7-2)19-37-34(40)28-18-30(29-21-44-33(38-29)20-43-27-16-25(35)15-26(36)17-27)39(22(28)3)13-12-24-10-11-31(41-4)32(14-24)42-5/h10-11,14-18,21,23H,6-9,12-13,19-20H2,1-5H3,(H,37,40).
What are the key properties of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide?
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 9.01, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3337512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).