1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

C26H35N3O4S — CID 4735017

About 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 4735017) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
• PubChem CID: 4735017
• Molecular Formula: C26H35N3O4S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.23
• IUPAC Name: 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2cccc(OCCC(C)C)c2)s1
• InChI: InChI=1S/C26H35N3O4S/c1-16(2)11-14-33-20-10-7-9-19(15-20)22-21(23(30)25-17(3)27-18(4)34-25)24(31)26(32)29(22)13-8-12-28(5)6/h7,9-10,15-16,22,31H,8,11-14H2,1-6H3
• InChIKey: GKJHXLXHJVGRHL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (CID 4735017) is 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2cccc(OCCC(C)C)c2)s1.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The InChIKey is GKJHXLXHJVGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-16(2)11-14-33-20-10-7-9-19(15-20)22-21(23(30)25-17(3)27-18(4)34-25)24(31)26(32)29(22)13-8-12-28(5)6/h7,9-10,15-16,22,31H,8,11-14H2,1-6H3.

What are the key properties of 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 485.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 4735017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).