5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

C23H26N6O2S — CID 157434916

About 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (PubChem CID 157434916) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 157434916
• Molecular Formula: C23H26N6O2S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.18
• IUPAC Name: 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
• SMILES: Cc1cccc(C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4cc(C)ns4)n3)C2)c1
• InChI: InChI=1S/C23H26N6O2S/c1-14-5-3-7-17(9-14)18(30)11-16-6-4-8-29(13-16)19-12-25-21(22(24)31)23(26-19)27-20-10-15(2)28-32-20/h3,5,7,9-10,12,16H,4,6,8,11,13H2,1-2H3,(H2,24,31)(H,26,27)/t16-/m0/s1
• InChIKey: BQZFLPHXSFDYRH-INIZCTEOSA-N
• XLogP: 3.88
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (CID 157434916) is 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is Cc1cccc(C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4cc(C)ns4)n3)C2)c1.

What is the InChIKey of 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

The InChIKey is BQZFLPHXSFDYRH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14-5-3-7-17(9-14)18(30)11-16-6-4-8-29(13-16)19-12-25-21(22(24)31)23(26-19)27-20-10-15(2)28-32-20/h3,5,7,9-10,12,16H,4,6,8,11,13H2,1-2H3,(H2,24,31)(H,26,27)/t16-/m0/s1.

What are the key properties of 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 157434916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).