1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C25H34N4O2S — CID 108750863

About 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108750863) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 108750863
• Molecular Formula: C25H34N4O2S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCc1cccc(C)c1N1CC(C(=O)Nc2nc(C)c(CN3CCC(C)CC3)s2)CC1=O
• InChI: InChI=1S/C25H34N4O2S/c1-5-19-8-6-7-17(3)23(19)29-14-20(13-22(29)30)24(31)27-25-26-18(4)21(32-25)15-28-11-9-16(2)10-12-28/h6-8,16,20H,5,9-15H2,1-4H3,(H,26,27,31)
• InChIKey: JYJCKEFVAUBXFM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 108750863) is 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CCc1cccc(C)c1N1CC(C(=O)Nc2nc(C)c(CN3CCC(C)CC3)s2)CC1=O.

What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is JYJCKEFVAUBXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-5-19-8-6-7-17(3)23(19)29-14-20(13-22(29)30)24(31)27-25-26-18(4)21(32-25)15-28-11-9-16(2)10-12-28/h6-8,16,20H,5,9-15H2,1-4H3,(H,26,27,31).

What are the key properties of 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-6-methylphenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108750863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).