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

C28H33N5O4 — CID 44818392

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea (PubChem CID 44818392) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
• PubChem CID: 44818392
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2oc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccncc1
• InChI: InChI=1S/C28H33N5O4/c1-17-7-8-19(15-20(17)18-9-11-29-12-10-18)31-26(36)32-23-21(16-22(37-23)27(2,3)4)24(34)33-14-13-30-25(35)28(33,5)6/h7-12,15-16H,13-14H2,1-6H3,(H,30,35)(H2,31,32,36)
• InChIKey: IZWPGKRHNLWSKB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea (CID 44818392) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea is Cc1ccc(NC(=O)Nc2oc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccncc1.

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

The InChIKey is IZWPGKRHNLWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17-7-8-19(15-20(17)18-9-11-29-12-10-18)31-26(36)32-23-21(16-22(37-23)27(2,3)4)24(34)33-14-13-30-25(35)28(33,5)6/h7-12,15-16H,13-14H2,1-6H3,(H,30,35)(H2,31,32,36).

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea has a molecular weight of 503.60 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 44818392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).