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

C28H28F3N5O3S — CID 118930797

IUPAC2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3cn4ccsc4n3)c2C1
InChIInChI=1S/C28H28F3N5O3S/c1-27(2,3)34-25(38)35-10-9-21-20(17-5-4-6-19(13-17)39-28(29,30)31)7-8-22(23(21)16-35)24(37)32-14-18-15-36-11-12-40-26(36)33-18/h4-8,11-13,15H,9-10,14,16H2,1-3H3,(H,32,37)(H,34,38)
InChIKeyZYGYGJYEXLVGFX-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.76
Rot. Bonds5

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

2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930797) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930797
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3cn4ccsc4n3)c2C1
InChIInChI=1S/C28H28F3N5O3S/c1-27(2,3)34-25(38)35-10-9-21-20(17-5-4-6-19(13-17)39-28(29,30)31)7-8-22(23(21)16-35)24(37)32-14-18-15-36-11-12-40-26(36)33-18/h4-8,11-13,15H,9-10,14,16H2,1-3H3,(H,32,37)(H,34,38)
InChIKeyZYGYGJYEXLVGFX-UHFFFAOYSA-N
XLogP5.76
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930797) is 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3cn4ccsc4n3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is ZYGYGJYEXLVGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-27(2,3)34-25(38)35-10-9-21-20(17-5-4-6-19(13-17)39-28(29,30)31)7-8-22(23(21)16-35)24(37)32-14-18-15-36-11-12-40-26(36)33-18/h4-8,11-13,15H,9-10,14,16H2,1-3H3,(H,32,37)(H,34,38).
What are the key properties of 2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 571.63 g/mol, XLogP of 5.76, 5 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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).