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

C29H35FN4O3S — CID 138670430

IUPACN-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(OC4CCOCC4F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C29H35FN4O3S/c30-23-18-36-16-12-26(23)37-29-33-25-17-34(15-11-27(25)38-29)14-10-19-6-8-20(9-7-19)32-28(35)22-3-1-5-24-21(22)4-2-13-31-24/h1-5,13,19-20,23,26H,6-12,14-18H2,(H,32,35)
InChIKeyURTOPLGTEVYEGC-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.93
Rot. Bonds7

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

N-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138670430) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[4-[2-[2-(3-fluorooxan-4-yl)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-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138670430
Molecular FormulaC29H35FN4O3S
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC NameN-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(OC4CCOCC4F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C29H35FN4O3S/c30-23-18-36-16-12-26(23)37-29-33-25-17-34(15-11-27(25)38-29)14-10-19-6-8-20(9-7-19)32-28(35)22-3-1-5-24-21(22)4-2-13-31-24/h1-5,13,19-20,23,26H,6-12,14-18H2,(H,32,35)
InChIKeyURTOPLGTEVYEGC-UHFFFAOYSA-N
XLogP4.93
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(3-fluorooxan-4-yl)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-fluorooxan-4-yl)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-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138670430) is N-[4-[2-[2-(3-fluorooxan-4-yl)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-fluorooxan-4-yl)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-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(OC4CCOCC4F)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is URTOPLGTEVYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c30-23-18-36-16-12-26(23)37-29-33-25-17-34(15-11-27(25)38-29)14-10-19-6-8-20(9-7-19)32-28(35)22-3-1-5-24-21(22)4-2-13-31-24/h1-5,13,19-20,23,26H,6-12,14-18H2,(H,32,35).
What are the key properties of N-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3-fluorooxan-4-yl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138670430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).