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

C26H30F3N5OS — CID 138670815

IUPACN-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(NCC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C26H30F3N5OS/c27-26(28,29)16-31-25-33-22-15-34(14-11-23(22)36-25)13-10-17-6-8-18(9-7-17)32-24(35)20-3-1-5-21-19(20)4-2-12-30-21/h1-5,12,17-18H,6-11,13-16H2,(H,31,33)(H,32,35)
InChIKeyDCJWBLZHTWTONC-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.40
Rot. Bonds7

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

N-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138670815) has the molecular formula C26H30F3N5OS and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2,2-trifluoroethylamino)-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-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138670815
Molecular FormulaC26H30F3N5OS
Molecular Weight517.62 g/mol
Exact Mass517.21
IUPAC NameN-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(NCC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C26H30F3N5OS/c27-26(28,29)16-31-25-33-22-15-34(14-11-23(22)36-25)13-10-17-6-8-18(9-7-17)32-24(35)20-3-1-5-21-19(20)4-2-12-30-21/h1-5,12,17-18H,6-11,13-16H2,(H,31,33)(H,32,35)
InChIKeyDCJWBLZHTWTONC-UHFFFAOYSA-N
XLogP5.40
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2,2-trifluoroethylamino)-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-(2,2,2-trifluoroethylamino)-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-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138670815) is N-[4-[2-[2-(2,2,2-trifluoroethylamino)-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-(2,2,2-trifluoroethylamino)-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-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(NCC(F)(F)F)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is DCJWBLZHTWTONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5OS/c27-26(28,29)16-31-25-33-22-15-34(14-11-23(22)36-25)13-10-17-6-8-18(9-7-17)32-24(35)20-3-1-5-21-19(20)4-2-12-30-21/h1-5,12,17-18H,6-11,13-16H2,(H,31,33)(H,32,35).
What are the key properties of N-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2,2-trifluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138670815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).