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

C27H31F3N4O2S — CID 138671084

IUPACN-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2)C(F)(F)F
InChIInChI=1S/C27H31F3N4O2S/c1-17(27(28,29)30)36-26-33-23-16-34(15-12-24(23)37-26)14-11-18-7-9-19(10-8-18)32-25(35)21-4-2-6-22-20(21)5-3-13-31-22/h2-6,13,17-19H,7-12,14-16H2,1H3,(H,32,35)
InChIKeyZIZQZTAOQPEUOD-UHFFFAOYSA-N
MW532.63 g/mol
LogP5.76
Rot. Bonds7

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

N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671084) has the molecular formula C27H31F3N4O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671084
Molecular FormulaC27H31F3N4O2S
Molecular Weight532.63 g/mol
Exact Mass532.21
IUPAC NameN-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2)C(F)(F)F
InChIInChI=1S/C27H31F3N4O2S/c1-17(27(28,29)30)36-26-33-23-16-34(15-12-24(23)37-26)14-11-18-7-9-19(10-8-18)32-25(35)21-4-2-6-22-20(21)5-3-13-31-22/h2-6,13,17-19H,7-12,14-16H2,1H3,(H,32,35)
InChIKeyZIZQZTAOQPEUOD-UHFFFAOYSA-N
XLogP5.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671084) is N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is CC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2)C(F)(F)F.
What is the InChIKey of N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is ZIZQZTAOQPEUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2S/c1-17(27(28,29)30)36-26-33-23-16-34(15-12-24(23)37-26)14-11-18-7-9-19(10-8-18)32-25(35)21-4-2-6-22-20(21)5-3-13-31-22/h2-6,13,17-19H,7-12,14-16H2,1H3,(H,32,35).
What are the key properties of N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).