N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C27H31F3N4O3S — CID 138671252

About N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671252) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
• PubChem CID: 138671252
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
• SMILES: O=C(NC1CCC(CCN2CCc3sc(OCCOC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12
• InChI: InChI=1S/C27H31F3N4O3S/c28-27(29,30)37-16-15-36-26-33-23-17-34(14-11-24(23)38-26)13-10-18-6-8-19(9-7-18)32-25(35)21-3-1-5-22-20(21)4-2-12-31-22/h1-5,12,18-19H,6-11,13-17H2,(H,32,35)
• InChIKey: KDBKSUBITPTQSJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

The IUPAC name of N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671252) is N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

What is the SMILES notation for N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

The canonical SMILES for N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(OCCOC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12.

What is the InChIKey of N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

The InChIKey is KDBKSUBITPTQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c28-27(29,30)37-16-15-36-26-33-23-17-34(14-11-24(23)38-26)13-10-18-6-8-19(9-7-18)32-25(35)21-3-1-5-22-20(21)4-2-12-31-22/h1-5,12,18-19H,6-11,13-17H2,(H,32,35).

What are the key properties of N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).