N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide

C27H20F6N6O2S — CID 56933618

About N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 56933618) has the molecular formula C27H20F6N6O2S and a molecular weight of 606.55 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 56933618
• Molecular Formula: C27H20F6N6O2S
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.13
• IUPAC Name: N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1
• InChI: InChI=1S/C27H20F6N6O2S/c1-41-19-4-2-3-15(13-19)21-22(39-9-10-42-25(39)38-21)20-5-6-35-24(37-20)36-8-7-34-23(40)16-11-17(26(28,29)30)14-18(12-16)27(31,32)33/h2-6,9-14H,7-8H2,1H3,(H,34,40)(H,35,36,37)
• InChIKey: BLHGYGRWSPFYQB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 56933618) is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1.

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

The InChIKey is BLHGYGRWSPFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N6O2S/c1-41-19-4-2-3-15(13-19)21-22(39-9-10-42-25(39)38-21)20-5-6-35-24(37-20)36-8-7-34-23(40)16-11-17(26(28,29)30)14-18(12-16)27(31,32)33/h2-6,9-14H,7-8H2,1H3,(H,34,40)(H,35,36,37).

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

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 606.55 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 56933618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).