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

C27H31F2N5OS — CID 138670691

IUPACN-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(N4CC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H31F2N5OS/c28-27(29)16-34(17-27)26-32-23-15-33(14-11-24(23)36-26)13-10-18-6-8-19(9-7-18)31-25(35)21-3-1-5-22-20(21)4-2-12-30-22/h1-5,12,18-19H,6-11,13-17H2,(H,31,35)
InChIKeyJKUBOFKLEIFIIR-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.88
Rot. Bonds6

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

N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138670691) has the molecular formula C27H31F2N5OS and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138670691
Molecular FormulaC27H31F2N5OS
Molecular Weight511.64 g/mol
Exact Mass511.22
IUPAC NameN-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(N4CC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H31F2N5OS/c28-27(29)16-34(17-27)26-32-23-15-33(14-11-24(23)36-26)13-10-18-6-8-19(9-7-18)31-25(35)21-3-1-5-22-20(21)4-2-12-30-22/h1-5,12,18-19H,6-11,13-17H2,(H,31,35)
InChIKeyJKUBOFKLEIFIIR-UHFFFAOYSA-N
XLogP4.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138670691) is N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-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-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(N4CC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is JKUBOFKLEIFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5OS/c28-27(29)16-34(17-27)26-32-23-15-33(14-11-24(23)36-26)13-10-18-6-8-19(9-7-18)31-25(35)21-3-1-5-22-20(21)4-2-12-30-22/h1-5,12,18-19H,6-11,13-17H2,(H,31,35).
What are the key properties of N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138670691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).