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

C29H31F3N6O2S — CID 118930590

IUPAC2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1nn2cc(CCNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)c4c3CN(C(=O)NC(C)(C)C)CC4)nc2s1
InChIInChI=1S/C29H31F3N6O2S/c1-17-36-38-15-20(34-27(38)41-17)10-12-33-25(39)23-9-8-21(18-6-5-7-19(14-18)29(30,31)32)22-11-13-37(16-24(22)23)26(40)35-28(2,3)4/h5-9,14-15H,10-13,16H2,1-4H3,(H,33,39)(H,35,40)
InChIKeyHCBRMZOYIAUILB-UHFFFAOYSA-N
MW584.67 g/mol
LogP5.62
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930590) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930590
Molecular FormulaC29H31F3N6O2S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1nn2cc(CCNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)c4c3CN(C(=O)NC(C)(C)C)CC4)nc2s1
InChIInChI=1S/C29H31F3N6O2S/c1-17-36-38-15-20(34-27(38)41-17)10-12-33-25(39)23-9-8-21(18-6-5-7-19(14-18)29(30,31)32)22-11-13-37(16-24(22)23)26(40)35-28(2,3)4/h5-9,14-15H,10-13,16H2,1-4H3,(H,33,39)(H,35,40)
InChIKeyHCBRMZOYIAUILB-UHFFFAOYSA-N
XLogP5.62
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-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-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930590) is 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-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-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cc1nn2cc(CCNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)c4c3CN(C(=O)NC(C)(C)C)CC4)nc2s1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is HCBRMZOYIAUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-17-36-38-15-20(34-27(38)41-17)10-12-33-25(39)23-9-8-21(18-6-5-7-19(14-18)29(30,31)32)22-11-13-37(16-24(22)23)26(40)35-28(2,3)4/h5-9,14-15H,10-13,16H2,1-4H3,(H,33,39)(H,35,40).
What are the key properties of 2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 584.67 g/mol, XLogP of 5.62, 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-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).