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

C28H29F3N6O2S — CID 118930595

IUPAC2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1cn2ncsc2n1
InChIInChI=1S/C28H29F3N6O2S/c1-16(23-14-37-26(34-23)40-15-32-37)33-24(38)21-9-8-19(17-6-5-7-18(12-17)28(29,30)31)20-10-11-36(13-22(20)21)25(39)35-27(2,3)4/h5-9,12,14-16H,10-11,13H2,1-4H3,(H,33,38)(H,35,39)
InChIKeyOBJVXWCZGCXDOB-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.83
Rot. Bonds4

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

2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930595) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930595
Molecular FormulaC28H29F3N6O2S
Molecular Weight570.64 g/mol
Exact Mass570.20
IUPAC Name2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1cn2ncsc2n1
InChIInChI=1S/C28H29F3N6O2S/c1-16(23-14-37-26(34-23)40-15-32-37)33-24(38)21-9-8-19(17-6-5-7-18(12-17)28(29,30)31)20-10-11-36(13-22(20)21)25(39)35-27(2,3)4/h5-9,12,14-16H,10-11,13H2,1-4H3,(H,33,38)(H,35,39)
InChIKeyOBJVXWCZGCXDOB-UHFFFAOYSA-N
XLogP5.83
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930595) is 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-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-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1cn2ncsc2n1.
What is the InChIKey of 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is OBJVXWCZGCXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-16(23-14-37-26(34-23)40-15-32-37)33-24(38)21-9-8-19(17-6-5-7-18(12-17)28(29,30)31)20-10-11-36(13-22(20)21)25(39)35-27(2,3)4/h5-9,12,14-16H,10-11,13H2,1-4H3,(H,33,38)(H,35,39).
What are the key properties of 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 570.64 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).