tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate

C29H26F3N5O3S — CID 86675484

About tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 86675484) has the molecular formula C29H26F3N5O3S and a molecular weight of 581.62 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 86675484
• Molecular Formula: C29H26F3N5O3S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.17
• IUPAC Name: tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(=O)OC(C)(C)C)s4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H26F3N5O3S/c1-17-6-7-20(10-19(17)8-9-24-14-33-26(41-24)36-27(39)40-28(3,4)5)25(38)35-22-11-21(29(30,31)32)12-23(13-22)37-15-18(2)34-16-37/h6-7,10-16H,1-5H3,(H,35,38)(H,33,36,39)
• InChIKey: ZMPWVLLTQUVSGA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate (CID 86675484) is tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(=O)OC(C)(C)C)s4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is ZMPWVLLTQUVSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3S/c1-17-6-7-20(10-19(17)8-9-24-14-33-26(41-24)36-27(39)40-28(3,4)5)25(38)35-22-11-21(29(30,31)32)12-23(13-22)37-15-18(2)34-16-37/h6-7,10-16H,1-5H3,(H,35,38)(H,33,36,39).

What are the key properties of tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 581.62 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 86675484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).