1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea

C29H37FN6O2S — CID 20815219

About 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 20815219) has the molecular formula C29H37FN6O2S and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 20815219
• Molecular Formula: C29H37FN6O2S
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.27
• IUPAC Name: 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea
• SMILES: O=C(NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)NCCN1CCCC1
• InChI: InChI=1S/C29H37FN6O2S/c30-24-6-8-25(9-7-24)33-29-36(16-3-12-31-28(37)32-13-17-34-14-1-2-15-34)27(22-39-29)23-4-10-26(11-5-23)35-18-20-38-21-19-35/h4-11,22H,1-3,12-21H2,(H2,31,32,37)/b33-29-
• InChIKey: TVOZWTDAQJJWCT-IYOYZZHUSA-N
• XLogP: 4.21
• TPSA: 74.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 20815219) is 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea is O=C(NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)NCCN1CCCC1.

What is the InChIKey of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is TVOZWTDAQJJWCT-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H37FN6O2S/c30-24-6-8-25(9-7-24)33-29-36(16-3-12-31-28(37)32-13-17-34-14-1-2-15-34)27(22-39-29)23-4-10-26(11-5-23)35-18-20-38-21-19-35/h4-11,22H,1-3,12-21H2,(H2,31,32,37)/b33-29-.

What are the key properties of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?

1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 552.72 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 20815219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).