N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C28H33N3OS2 — CID 3705177

IUPACN-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccccc3)n2)n(Cc2cccs2)c1C
InChIInChI=1S/C28H33N3OS2/c1-4-6-11-21(5-2)17-29-27(32)24-16-26(31(20(24)3)18-23-14-10-15-33-23)25-19-34-28(30-25)22-12-8-7-9-13-22/h7-10,12-16,19,21H,4-6,11,17-18H2,1-3H3,(H,29,32)
InChIKeyZOARWHOBVPYFAV-UHFFFAOYSA-N
MW491.73 g/mol
LogP7.64
Rot. Bonds11

About N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3705177) has the molecular formula C28H33N3OS2 and a molecular weight of 491.73 g/mol. Its IUPAC name is N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID3705177
Molecular FormulaC28H33N3OS2
Molecular Weight491.73 g/mol
Exact Mass491.21
IUPAC NameN-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccccc3)n2)n(Cc2cccs2)c1C
InChIInChI=1S/C28H33N3OS2/c1-4-6-11-21(5-2)17-29-27(32)24-16-26(31(20(24)3)18-23-14-10-15-33-23)25-19-34-28(30-25)22-12-8-7-9-13-22/h7-10,12-16,19,21H,4-6,11,17-18H2,1-3H3,(H,29,32)
InChIKeyZOARWHOBVPYFAV-UHFFFAOYSA-N
XLogP7.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.73
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3687242
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 5009040
N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3692819
2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134082665
N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3865134
1-(furan-2-ylmethyl)-2-methyl-N-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3853042
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-N,1-bis(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134082676
5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3746651
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3761547
N-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3734919
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 3705177) is N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccccc3)n2)n(Cc2cccs2)c1C.
What is the InChIKey of N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ZOARWHOBVPYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS2/c1-4-6-11-21(5-2)17-29-27(32)24-16-26(31(20(24)3)18-23-14-10-15-33-23)25-19-34-28(30-25)22-12-8-7-9-13-22/h7-10,12-16,19,21H,4-6,11,17-18H2,1-3H3,(H,29,32).
What are the key properties of N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 491.73 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3705177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).