N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

C26H22F4N6O3S2 — CID 146538895

About N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 146538895) has the molecular formula C26H22F4N6O3S2 and a molecular weight of 606.63 g/mol. Its IUPAC name is N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 146538895
• Molecular Formula: C26H22F4N6O3S2
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.11
• IUPAC Name: N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1cc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F
• InChI: InChI=1S/C26H22F4N6O3S2/c1-39-21-15-16(3-8-19(21)27)22-23(36-13-14-40-25(36)35-22)20-9-12-32-24(34-20)31-10-2-11-33-41(37,38)18-6-4-17(5-7-18)26(28,29)30/h3-9,12-15,33H,2,10-11H2,1H3,(H,31,32,34)
• InChIKey: HMDBODCHIATGGG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 146538895) is N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F.

What is the InChIKey of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is HMDBODCHIATGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O3S2/c1-39-21-15-16(3-8-19(21)27)22-23(36-13-14-40-25(36)35-22)20-9-12-32-24(34-20)31-10-2-11-33-41(37,38)18-6-4-17(5-7-18)26(28,29)30/h3-9,12-15,33H,2,10-11H2,1H3,(H,31,32,34).

What are the key properties of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 606.63 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 146538895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).