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

C27H30FN5O3S — CID 44820178

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea (PubChem CID 44820178) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea
• PubChem CID: 44820178
• Molecular Formula: C27H30FN5O3S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea
• SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccnc(F)c3)c2)s1
• InChI: InChI=1S/C27H30FN5O3S/c1-26(2,3)20-15-19(23(34)33-12-11-30-24(35)27(33,4)5)22(37-20)32-25(36)31-18-8-6-7-16(13-18)17-9-10-29-21(28)14-17/h6-10,13-15H,11-12H2,1-5H3,(H,30,35)(H2,31,32,36)
• InChIKey: DWHZQSXTDOSQEI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[3-(2-fluoro-4-pyridinyl)phenyl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea (CID 44820178) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccnc(F)c3)c2)s1.

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

The InChIKey is DWHZQSXTDOSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-26(2,3)20-15-19(23(34)33-12-11-30-24(35)27(33,4)5)22(37-20)32-25(36)31-18-8-6-7-16(13-18)17-9-10-29-21(28)14-17/h6-10,13-15H,11-12H2,1-5H3,(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)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea?

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea has a molecular weight of 523.63 g/mol, XLogP of 5.24, 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)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea is sourced from PubChem (CID 44820178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).