2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide

C25H31Cl2N5O5S — CID 58679226

About 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide

2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide (PubChem CID 58679226) has the molecular formula C25H31Cl2N5O5S and a molecular weight of 584.53 g/mol. Its IUPAC name is 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide
• PubChem CID: 58679226
• Molecular Formula: C25H31Cl2N5O5S
• Molecular Weight: 584.53 g/mol
• Exact Mass: 583.14
• IUPAC Name: 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide
• SMILES: CONC(=O)CN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
• InChI: InChI=1S/C25H31Cl2N5O5S/c1-24(2,3)17-12-14(20(38-17)29-23(36)28-16-9-7-8-15(26)19(16)27)21(34)32-11-10-31(13-18(33)30-37-6)22(35)25(32,4)5/h7-9,12H,10-11,13H2,1-6H3,(H,30,33)(H2,28,29,36)
• InChIKey: PMPDSRAGRIPRQX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide?

The IUPAC name of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide (CID 58679226) is 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide.

What is the SMILES notation for 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide?

The canonical SMILES for 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide is CONC(=O)CN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.

What is the InChIKey of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide?

The InChIKey is PMPDSRAGRIPRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O5S/c1-24(2,3)17-12-14(20(38-17)29-23(36)28-16-9-7-8-15(26)19(16)27)21(34)32-11-10-31(13-18(33)30-37-6)22(35)25(32,4)5/h7-9,12H,10-11,13H2,1-6H3,(H,30,33)(H2,28,29,36).

What are the key properties of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide?

2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide has a molecular weight of 584.53 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxyacetamide is sourced from PubChem (CID 58679226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).