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

C22H25N5OS — CID 164769508

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

N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 164769508) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 164769508
• Molecular Formula: C22H25N5OS
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.18
• IUPAC Name: N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CN1CCCC[C@H]1/C=C/c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
• InChI: InChI=1S/C22H25N5OS/c1-26-13-3-2-5-19(26)8-7-18-16-29-22(24-18)25-21(28)20-6-4-14-27(20)15-17-9-11-23-12-10-17/h4,6-12,14,16,19H,2-3,5,13,15H2,1H3,(H,24,25,28)/b8-7+/t19-/m0/s1
• InChIKey: REPACKZCYOKQON-UCFODXPJSA-N
• XLogP: 4.14
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 164769508) is N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CN1CCCC[C@H]1/C=C/c1csc(NC(=O)c2cccn2Cc2ccncc2)n1.

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

The InChIKey is REPACKZCYOKQON-UCFODXPJSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-26-13-3-2-5-19(26)8-7-18-16-29-22(24-18)25-21(28)20-6-4-14-27(20)15-17-9-11-23-12-10-17/h4,6-12,14,16,19H,2-3,5,13,15H2,1H3,(H,24,25,28)/b8-7+/t19-/m0/s1.

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

N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 164769508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).