2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C23H24N4OS — CID 56585371

IUPAC2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1nccn1Cc1ccc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIInChI=1S/C23H24N4OS/c1-16-13-22(17(2)27(16)15-21-5-4-12-29-21)23(28)25-20-8-6-19(7-9-20)14-26-11-10-24-18(26)3/h4-13H,14-15H2,1-3H3,(H,25,28)
InChIKeyZOIXGUJMZZBASK-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.02
Rot. Bonds6

About 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 56585371) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID56585371
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1nccn1Cc1ccc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIInChI=1S/C23H24N4OS/c1-16-13-22(17(2)27(16)15-21-5-4-12-29-21)23(28)25-20-8-6-19(7-9-20)14-26-11-10-24-18(26)3/h4-13H,14-15H2,1-3H3,(H,25,28)
InChIKeyZOIXGUJMZZBASK-UHFFFAOYSA-N
XLogP5.02
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 56585371) is 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1nccn1Cc1ccc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ZOIXGUJMZZBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-16-13-22(17(2)27(16)15-21-5-4-12-29-21)23(28)25-20-8-6-19(7-9-20)14-26-11-10-24-18(26)3/h4-13H,14-15H2,1-3H3,(H,25,28).
What are the key properties of 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 56585371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).