N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

C29H39N3O3S — CID 3692819

IUPACN-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(CC2CCCO2)c1C
InChIInChI=1S/C29H39N3O3S/c1-5-7-9-21(6-2)17-30-28(33)25-16-27(32(20(25)3)18-24-10-8-15-35-24)26-19-36-29(31-26)22-11-13-23(34-4)14-12-22/h11-14,16,19,21,24H,5-10,15,17-18H2,1-4H3,(H,30,33)
InChIKeyYFOUQBMHEJLGOA-UHFFFAOYSA-N
MW509.72 g/mol
LogP6.72
Rot. Bonds12

About N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3692819) has the molecular formula C29H39N3O3S and a molecular weight of 509.72 g/mol. Its IUPAC name is N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID3692819
Molecular FormulaC29H39N3O3S
Molecular Weight509.72 g/mol
Exact Mass509.27
IUPAC NameN-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(CC2CCCO2)c1C
InChIInChI=1S/C29H39N3O3S/c1-5-7-9-21(6-2)17-30-28(33)25-16-27(32(20(25)3)18-24-10-8-15-35-24)26-19-36-29(31-26)22-11-13-23(34-4)14-12-22/h11-14,16,19,21,24H,5-10,15,17-18H2,1-4H3,(H,30,33)
InChIKeyYFOUQBMHEJLGOA-UHFFFAOYSA-N
XLogP6.72
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
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)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3705177
1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3828837
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3288885
N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3865134
1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5175191
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
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-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3761547

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (CID 3692819) is N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(CC2CCCO2)c1C.
What is the InChIKey of N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is YFOUQBMHEJLGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3S/c1-5-7-9-21(6-2)17-30-28(33)25-16-27(32(20(25)3)18-24-10-8-15-35-24)26-19-36-29(31-26)22-11-13-23(34-4)14-12-22/h11-14,16,19,21,24H,5-10,15,17-18H2,1-4H3,(H,30,33).
What are the key properties of N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 509.72 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3692819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).