1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

C27H34N6O5S — CID 59190677

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea (PubChem CID 59190677) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• PubChem CID: 59190677
• Molecular Formula: C27H34N6O5S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.23
• IUPAC Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1N1C(=O)CN(C)C1=O
• InChI: InChI=1S/C27H34N6O5S/c1-15-8-9-16(12-18(15)33-20(34)14-31(7)25(33)38)29-24(37)30-21-17(13-19(39-21)26(2,3)4)22(35)32-11-10-28-23(36)27(32,5)6/h8-9,12-13H,10-11,14H2,1-7H3,(H,28,36)(H2,29,30,37)
• InChIKey: VNLJYQYZQNRMDG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea (CID 59190677) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1N1C(=O)CN(C)C1=O.

What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea?

The InChIKey is VNLJYQYZQNRMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-15-8-9-16(12-18(15)33-20(34)14-31(7)25(33)38)29-24(37)30-21-17(13-19(39-21)26(2,3)4)22(35)32-11-10-28-23(36)27(32,5)6/h8-9,12-13H,10-11,14H2,1-7H3,(H,28,36)(H2,29,30,37).

What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea?

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea has a molecular weight of 554.67 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea is sourced from PubChem (CID 59190677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).