[(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C21H22N4O2S — CID 95819273

About [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95819273) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 95819273
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• SMILES: COc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)c3scnc3C)C2)c1
• InChI: InChI=1S/C21H22N4O2S/c1-14-20(28-13-24-14)21(26)25-10-4-6-16(12-25)19-18(22-8-9-23-19)15-5-3-7-17(11-15)27-2/h3,5,7-9,11,13,16H,4,6,10,12H2,1-2H3/t16-/m0/s1
• InChIKey: IRPFRVBNPFBXCW-INIZCTEOSA-N
• XLogP: 3.94
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The IUPAC name of [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95819273) is [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The canonical SMILES for [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is COc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)c3scnc3C)C2)c1.

What is the InChIKey of [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The InChIKey is IRPFRVBNPFBXCW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-20(28-13-24-14)21(26)25-10-4-6-16(12-25)19-18(22-8-9-23-19)15-5-3-7-17(11-15)27-2/h3,5,7-9,11,13,16H,4,6,10,12H2,1-2H3/t16-/m0/s1.

What are the key properties of [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

[(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 394.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95819273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).