N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C25H24N4OS — CID 154695467

About N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695467) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 154695467
• Molecular Formula: C25H24N4OS
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.17
• IUPAC Name: N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CC(C)(/C=C/c1ccccc1)c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
• InChI: InChI=1S/C25H24N4OS/c1-25(2,13-10-19-7-4-3-5-8-19)22-18-31-24(27-22)28-23(30)21-9-6-16-29(21)17-20-11-14-26-15-12-20/h3-16,18H,17H2,1-2H3,(H,27,28,30)/b13-10+
• InChIKey: BDYXJFZCVHRIQR-JLHYYAGUSA-N
• XLogP: 5.63
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695467) is N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)(/C=C/c1ccccc1)c1csc(NC(=O)c2cccn2Cc2ccncc2)n1.

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

The InChIKey is BDYXJFZCVHRIQR-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-25(2,13-10-19-7-4-3-5-8-19)22-18-31-24(27-22)28-23(30)21-9-6-16-29(21)17-20-11-14-26-15-12-20/h3-16,18H,17H2,1-2H3,(H,27,28,30)/b13-10+.

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

N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).