2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one

C27H32N6O3S — CID 163555134

About 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one

2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one (PubChem CID 163555134) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
• PubChem CID: 163555134
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
• SMILES: Cc1ncsc1-c1ccc(C2(C)CC(C3CC(O)CN3C(=O)C(c3cn(C)nn3)C(C)C)=NC2=O)cc1
• InChI: InChI=1S/C27H32N6O3S/c1-15(2)23(21-13-32(5)31-30-21)25(35)33-12-19(34)10-22(33)20-11-27(4,26(36)29-20)18-8-6-17(7-9-18)24-16(3)28-14-37-24/h6-9,13-15,19,22-23,34H,10-12H2,1-5H3
• InChIKey: RHIISJWPZVBUEP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 113.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The IUPAC name of 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one (CID 163555134) is 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one.

What is the SMILES notation for 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The canonical SMILES for 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one is Cc1ncsc1-c1ccc(C2(C)CC(C3CC(O)CN3C(=O)C(c3cn(C)nn3)C(C)C)=NC2=O)cc1.

What is the InChIKey of 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The InChIKey is RHIISJWPZVBUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-15(2)23(21-13-32(5)31-30-21)25(35)33-12-19(34)10-22(33)20-11-27(4,26(36)29-20)18-8-6-17(7-9-18)24-16(3)28-14-37-24/h6-9,13-15,19,22-23,34H,10-12H2,1-5H3.

What are the key properties of 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one has a molecular weight of 520.66 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-1-[3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one is sourced from PubChem (CID 163555134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).