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

C27H32F3N5OS — CID 138670812

IUPACN-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(NCCC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H32F3N5OS/c28-27(29,30)12-14-32-26-34-23-17-35(16-11-24(23)37-26)15-10-18-6-8-19(9-7-18)33-25(36)21-3-1-5-22-20(21)4-2-13-31-22/h1-5,13,18-19H,6-12,14-17H2,(H,32,34)(H,33,36)
InChIKeyAXNKQPBWUDKJKK-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.79
Rot. Bonds8

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

N-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138670812) has the molecular formula C27H32F3N5OS and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138670812
Molecular FormulaC27H32F3N5OS
Molecular Weight531.65 g/mol
Exact Mass531.23
IUPAC NameN-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(NCCC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H32F3N5OS/c28-27(29,30)12-14-32-26-34-23-17-35(16-11-24(23)37-26)15-10-18-6-8-19(9-7-18)33-25(36)21-3-1-5-22-20(21)4-2-13-31-22/h1-5,13,18-19H,6-12,14-17H2,(H,32,34)(H,33,36)
InChIKeyAXNKQPBWUDKJKK-UHFFFAOYSA-N
XLogP5.79
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138670812) is N-[4-[2-[2-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(NCCC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is AXNKQPBWUDKJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5OS/c28-27(29,30)12-14-32-26-34-23-17-35(16-11-24(23)37-26)15-10-18-6-8-19(9-7-18)33-25(36)21-3-1-5-22-20(21)4-2-13-31-22/h1-5,13,18-19H,6-12,14-17H2,(H,32,34)(H,33,36).
What are the key properties of N-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,3,3-trifluoropropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138670812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).