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

C23H20N4O2S — CID 154694949

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

N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154694949) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 154694949
• Molecular Formula: C23H20N4O2S
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.13
• IUPAC Name: N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: COc1ccccc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
• InChI: InChI=1S/C23H20N4O2S/c1-29-21-7-3-2-5-18(21)8-9-19-16-30-23(25-19)26-22(28)20-6-4-14-27(20)15-17-10-12-24-13-11-17/h2-14,16H,15H2,1H3,(H,25,26,28)/b9-8+
• InChIKey: WYPDDXBKKVIJBD-CMDGGOBGSA-N
• XLogP: 4.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154694949) is N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is COc1ccccc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccncc2)n1.

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

The InChIKey is WYPDDXBKKVIJBD-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-29-21-7-3-2-5-18(21)8-9-19-16-30-23(25-19)26-22(28)20-6-4-14-27(20)15-17-10-12-24-13-11-17/h2-14,16H,15H2,1H3,(H,25,26,28)/b9-8+.

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

N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154694949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).