N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide

C25H27F3N4O3S — CID 138671585

IUPACN-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCN2CCc3sc(OCC(F)(F)F)nc3C2)OC1)c1cccc2ncccc12
InChIInChI=1S/C25H27F3N4O3S/c26-25(27,28)15-35-24-31-21-13-32(12-9-22(21)36-24)11-8-17-7-6-16(14-34-17)30-23(33)19-3-1-5-20-18(19)4-2-10-29-20/h1-5,10,16-17H,6-9,11-15H2,(H,30,33)/t16-,17+/m0/s1
InChIKeyVOHRIFJWKDCAAD-DLBZAZTESA-N
MW520.58 g/mol
LogP4.36
Rot. Bonds7

About N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide

N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide (PubChem CID 138671585) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide
PubChem CID138671585
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC NameN-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCN2CCc3sc(OCC(F)(F)F)nc3C2)OC1)c1cccc2ncccc12
InChIInChI=1S/C25H27F3N4O3S/c26-25(27,28)15-35-24-31-21-13-32(12-9-22(21)36-24)11-8-17-7-6-16(14-34-17)30-23(33)19-3-1-5-20-18(19)4-2-10-29-20/h1-5,10,16-17H,6-9,11-15H2,(H,30,33)/t16-,17+/m0/s1
InChIKeyVOHRIFJWKDCAAD-DLBZAZTESA-N
XLogP4.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide?
The IUPAC name of N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide (CID 138671585) is N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide is O=C(N[C@H]1CC[C@H](CCN2CCc3sc(OCC(F)(F)F)nc3C2)OC1)c1cccc2ncccc12.
What is the InChIKey of N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide?
The InChIKey is VOHRIFJWKDCAAD-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c26-25(27,28)15-35-24-31-21-13-32(12-9-22(21)36-24)11-8-17-7-6-16(14-34-17)30-23(33)19-3-1-5-20-18(19)4-2-10-29-20/h1-5,10,16-17H,6-9,11-15H2,(H,30,33)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide?
N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]quinoline-5-carboxamide is sourced from PubChem (CID 138671585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).