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

C28H32F2N4O2S — CID 138671301

IUPACN-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(OC4CC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H32F2N4O2S/c29-28(30)15-20(16-28)36-27-33-24-17-34(14-11-25(24)37-27)13-10-18-6-8-19(9-7-18)32-26(35)22-3-1-5-23-21(22)4-2-12-31-23/h1-5,12,18-20H,6-11,13-17H2,(H,32,35)
InChIKeyOZRCBRYOAUDNRB-UHFFFAOYSA-N
MW526.65 g/mol
LogP5.60
Rot. Bonds7

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

N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671301) has the molecular formula C28H32F2N4O2S and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-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-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671301
Molecular FormulaC28H32F2N4O2S
Molecular Weight526.65 g/mol
Exact Mass526.22
IUPAC NameN-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(OC4CC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H32F2N4O2S/c29-28(30)15-20(16-28)36-27-33-24-17-34(14-11-25(24)37-27)13-10-18-6-8-19(9-7-18)32-26(35)22-3-1-5-23-21(22)4-2-12-31-23/h1-5,12,18-20H,6-11,13-17H2,(H,32,35)
InChIKeyOZRCBRYOAUDNRB-UHFFFAOYSA-N
XLogP5.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-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-difluorocyclobutyl)oxy-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-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671301) is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-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-difluorocyclobutyl)oxy-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-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(OC4CC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is OZRCBRYOAUDNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O2S/c29-28(30)15-20(16-28)36-27-33-24-17-34(14-11-25(24)37-27)13-10-18-6-8-19(9-7-18)32-26(35)22-3-1-5-23-21(22)4-2-12-31-23/h1-5,12,18-20H,6-11,13-17H2,(H,32,35).
What are the key properties of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 526.65 g/mol, XLogP of 5.60, 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-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).