N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide

C29H33N7O3S — CID 163859666

About N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide

N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide (PubChem CID 163859666) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide
• PubChem CID: 163859666
• Molecular Formula: C29H33N7O3S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide
• SMILES: CCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(NC)c34)cc2)s1
• InChI: InChI=1S/C29H33N7O3S/c1-4-21-18-32-29(40-21)34-28(38)20-12-10-19(11-13-20)24-25-26(30-2)31-14-16-36(25)27(33-24)22-8-5-6-15-35(22)23(37)9-7-17-39-3/h7,9-14,16,18,22H,4-6,8,15,17H2,1-3H3,(H,30,31)(H,32,34,38)/b9-7+/t22-/m0/s1
• InChIKey: PBJFOFMMERPDOA-GLJAUCNMSA-N
• XLogP: 4.97
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide?

The IUPAC name of N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide (CID 163859666) is N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide.

What is the SMILES notation for N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide?

The canonical SMILES for N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide is CCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(NC)c34)cc2)s1.

What is the InChIKey of N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide?

The InChIKey is PBJFOFMMERPDOA-GLJAUCNMSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-4-21-18-32-29(40-21)34-28(38)20-12-10-19(11-13-20)24-25-26(30-2)31-14-16-36(25)27(33-24)22-8-5-6-15-35(22)23(37)9-7-17-39-3/h7,9-14,16,18,22H,4-6,8,15,17H2,1-3H3,(H,30,31)(H,32,34,38)/b9-7+/t22-/m0/s1.

What are the key properties of N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide?

N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide has a molecular weight of 559.70 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3-thiazol-2-yl)-4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]benzamide is sourced from PubChem (CID 163859666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).