N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C25H22N4O2S — CID 164978226

About N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 164978226) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 164978226
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CC(=O)Cc1ccc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C25H22N4O2S/c1-18(30)15-20-6-4-19(5-7-20)8-9-22-17-32-25(27-22)28-24(31)23-3-2-14-29(23)16-21-10-12-26-13-11-21/h2-14,17H,15-16H2,1H3,(H,27,28,31)/b9-8+
• InChIKey: FCDYHCUJVDZSRR-CMDGGOBGSA-N
• XLogP: 4.94
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 164978226) is N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(=O)Cc1ccc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1.

What is the InChIKey of N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is FCDYHCUJVDZSRR-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-18(30)15-20-6-4-19(5-7-20)8-9-22-17-32-25(27-22)28-24(31)23-3-2-14-29(23)16-21-10-12-26-13-11-21/h2-14,17H,15-16H2,1H3,(H,27,28,31)/b9-8+.

What are the key properties of N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 164978226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).