1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea

C43H54N7O6S+ — CID 91562103

About 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea

1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea (PubChem CID 91562103) has the molecular formula C43H54N7O6S+ and a molecular weight of 797.02 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
• PubChem CID: 91562103
• Molecular Formula: C43H54N7O6S+
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.39
• IUPAC Name: 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)[N+]2(c3oc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)CCNC(=O)C2(C)C)cc1-c1ccncc1
• InChI: InChI=1S/C43H53N7O6S/c1-25-12-13-27(22-28(25)26-14-16-44-17-15-26)47-39(55)48-33-29(24-32(57-33)41(5,6)7)35(52)50(21-19-46-38(54)43(50,10)11)36-30(23-31(56-36)40(2,3)4)34(51)49-20-18-45-37(53)42(49,8)9/h12-17,22-24H,18-21H2,1-11H3,(H3-,45,46,47,48,52,53,54,55)/p+1
• InChIKey: GJJYKLDBNXLXIM-UHFFFAOYSA-O
• XLogP: 7.36
• TPSA: 162.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea (CID 91562103) is 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea.

What is the SMILES notation for 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?

The canonical SMILES for 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)[N+]2(c3oc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)CCNC(=O)C2(C)C)cc1-c1ccncc1.

What is the InChIKey of 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?

The InChIKey is GJJYKLDBNXLXIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H53N7O6S/c1-25-12-13-27(22-28(25)26-14-16-44-17-15-26)47-39(55)48-33-29(24-32(57-33)41(5,6)7)35(52)50(21-19-46-38(54)43(50,10)11)36-30(23-31(56-36)40(2,3)4)34(51)49-20-18-45-37(53)42(49,8)9/h12-17,22-24H,18-21H2,1-11H3,(H3-,45,46,47,48,52,53,54,55)/p+1.

What are the key properties of 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?

1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea has a molecular weight of 797.02 g/mol, XLogP of 7.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-[1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-2,2-dimethyl-3-oxopiperazin-1-ium-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 91562103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).