5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide

C32H40N6O5S — CID 44818037

About 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide

5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 44818037) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 g/mol. Its IUPAC name is 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide
• PubChem CID: 44818037
• Molecular Formula: C32H40N6O5S
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.28
• IUPAC Name: 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide
• SMILES: CON(C)C(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
• InChI: InChI=1S/C32H40N6O5S/c1-19-10-12-21(16-22(19)20-11-13-24(33-18-20)28(40)37(8)43-9)34-30(42)35-26-23(17-25(44-26)31(2,3)4)27(39)38-15-14-36(7)29(41)32(38,5)6/h10-13,16-18H,14-15H2,1-9H3,(H2,34,35,42)
• InChIKey: CUFDFSXWQXDQIX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide (CID 44818037) is 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide is CON(C)C(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.

What is the InChIKey of 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide?

The InChIKey is CUFDFSXWQXDQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-19-10-12-21(16-22(19)20-11-13-24(33-18-20)28(40)37(8)43-9)34-30(42)35-26-23(17-25(44-26)31(2,3)4)27(39)38-15-14-36(7)29(41)32(38,5)6/h10-13,16-18H,14-15H2,1-9H3,(H2,34,35,42).

What are the key properties of 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide?

5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 620.78 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 44818037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).