tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate

C24H25F4N5O4S — CID 158540246

About tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate

tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate (PubChem CID 158540246) has the molecular formula C24H25F4N5O4S and a molecular weight of 555.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate
• PubChem CID: 158540246
• Molecular Formula: C24H25F4N5O4S
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.16
• IUPAC Name: tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate
• SMILES: Cc1nsc(Cc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCNC(=O)OC(C)(C)C)c(F)c1
• InChI: InChI=1S/C24H25F4N5O4S/c1-13-20(18(38-33-13)10-15-11-29-12-19(31-15)24(26,27)28)21(34)32-14-5-6-17(16(25)9-14)36-8-7-30-22(35)37-23(2,3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,30,35)(H,32,34)
• InChIKey: HOKVGTPDNRKHFU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	5.15
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 tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate (CID 158540246) is tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate is Cc1nsc(Cc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCNC(=O)OC(C)(C)C)c(F)c1.

What is the InChIKey of tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate?

The InChIKey is HOKVGTPDNRKHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O4S/c1-13-20(18(38-33-13)10-15-11-29-12-19(31-15)24(26,27)28)21(34)32-14-5-6-17(16(25)9-14)36-8-7-30-22(35)37-23(2,3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,30,35)(H,32,34).

What are the key properties of tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate has a molecular weight of 555.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-fluoro-4-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]ethyl]carbamate is sourced from PubChem (CID 158540246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).