2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C29H30F3N5O2S — CID 118930581

IUPAC2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCc3cn4ccsc4n3)c2C1
InChIInChI=1S/C29H30F3N5O2S/c1-28(2,3)35-26(39)36-12-10-22-21(18-5-4-6-19(15-18)29(30,31)32)7-8-23(24(22)17-36)25(38)33-11-9-20-16-37-13-14-40-27(37)34-20/h4-8,13-16H,9-12,17H2,1-3H3,(H,33,38)(H,35,39)
InChIKeyMUHGYENPCKZCCB-UHFFFAOYSA-N
MW569.65 g/mol
LogP5.92
Rot. Bonds5

About 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930581) has the molecular formula C29H30F3N5O2S and a molecular weight of 569.65 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930581
Molecular FormulaC29H30F3N5O2S
Molecular Weight569.65 g/mol
Exact Mass569.21
IUPAC Name2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCc3cn4ccsc4n3)c2C1
InChIInChI=1S/C29H30F3N5O2S/c1-28(2,3)35-26(39)36-12-10-22-21(18-5-4-6-19(15-18)29(30,31)32)7-8-23(24(22)17-36)25(38)33-11-9-20-16-37-13-14-40-27(37)34-20/h4-8,13-16H,9-12,17H2,1-3H3,(H,33,38)(H,35,39)
InChIKeyMUHGYENPCKZCCB-UHFFFAOYSA-N
XLogP5.92
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930581) is 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCc3cn4ccsc4n3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is MUHGYENPCKZCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2S/c1-28(2,3)35-26(39)36-12-10-22-21(18-5-4-6-19(15-18)29(30,31)32)7-8-23(24(22)17-36)25(38)33-11-9-20-16-37-13-14-40-27(37)34-20/h4-8,13-16H,9-12,17H2,1-3H3,(H,33,38)(H,35,39).
What are the key properties of 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 569.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).