1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea

C24H29F2N5OS — CID 91224107

About 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea

1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 91224107) has the molecular formula C24H29F2N5OS and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
• PubChem CID: 91224107
• Molecular Formula: C24H29F2N5OS
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.21
• IUPAC Name: 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
• SMILES: CC=C(C#Cc1sc(NC(=O)NCCc2cn(CC(F)F)cn2)nc1C)C=CC=C(C)CC
• InChI: InChI=1S/C24H29F2N5OS/c1-5-17(3)8-7-9-19(6-2)10-11-21-18(4)29-24(33-21)30-23(32)27-13-12-20-14-31(16-28-20)15-22(25)26/h6-9,14,16,22H,5,12-13,15H2,1-4H3,(H2,27,29,30,32)
• InChIKey: WXZOAHOHGUMMDQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea (CID 91224107) is 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea is CC=C(C#Cc1sc(NC(=O)NCCc2cn(CC(F)F)cn2)nc1C)C=CC=C(C)CC.

What is the InChIKey of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?

The InChIKey is WXZOAHOHGUMMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5OS/c1-5-17(3)8-7-9-19(6-2)10-11-21-18(4)29-24(33-21)30-23(32)27-13-12-20-14-31(16-28-20)15-22(25)26/h6-9,14,16,22H,5,12-13,15H2,1-4H3,(H2,27,29,30,32).

What are the key properties of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?

1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 473.59 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91224107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).