1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine

C27H42N4O2S — CID 170703730

About 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine

1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine (PubChem CID 170703730) has the molecular formula C27H42N4O2S and a molecular weight of 486.73 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine
• PubChem CID: 170703730
• Molecular Formula: C27H42N4O2S
• Molecular Weight: 486.73 g/mol
• Exact Mass: 486.30
• IUPAC Name: 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine
• SMILES: CC.CN.Cc1ncsc1-c1ccc(C2(NC(=O)C3CCCN3C(=O)CC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C24H31N3O2S.C2H6.CH5N/c1-16-21(30-15-25-16)17-7-9-18(10-8-17)24(11-12-24)26-22(29)19-6-5-13-27(19)20(28)14-23(2,3)4;2*1-2/h7-10,15,19H,5-6,11-14H2,1-4H3,(H,26,29);1-2H3;2H2,1H3
• InChIKey: IYJADTQHYDFQDH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine?

The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine (CID 170703730) is 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine.

What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine?

The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine is CC.CN.Cc1ncsc1-c1ccc(C2(NC(=O)C3CCCN3C(=O)CC(C)(C)C)CC2)cc1.

What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine?

The InChIKey is IYJADTQHYDFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.C2H6.CH5N/c1-16-21(30-15-25-16)17-7-9-18(10-8-17)24(11-12-24)26-22(29)19-6-5-13-27(19)20(28)14-23(2,3)4;2*1-2/h7-10,15,19H,5-6,11-14H2,1-4H3,(H,26,29);1-2H3;2H2,1H3.

What are the key properties of 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine?

1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine has a molecular weight of 486.73 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine is sourced from PubChem (CID 170703730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).