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

C26H31F2N5OS — CID 138671326

IUPACN-[4-[2-[2-(2,2-difluoroethylamino)-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)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C26H31F2N5OS/c27-24(28)15-30-26-32-22-16-33(14-11-23(22)35-26)13-10-17-6-8-18(9-7-17)31-25(34)20-3-1-5-21-19(20)4-2-12-29-21/h1-5,12,17-18,24H,6-11,13-16H2,(H,30,32)(H,31,34)
InChIKeySGYCJLHSAPGECF-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.11
Rot. Bonds8

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

N-[4-[2-[2-(2,2-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671326) has the molecular formula C26H31F2N5OS and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethylamino)-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-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671326
Molecular FormulaC26H31F2N5OS
Molecular Weight499.63 g/mol
Exact Mass499.22
IUPAC NameN-[4-[2-[2-(2,2-difluoroethylamino)-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)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C26H31F2N5OS/c27-24(28)15-30-26-32-22-16-33(14-11-23(22)35-26)13-10-17-6-8-18(9-7-17)31-25(34)20-3-1-5-21-19(20)4-2-12-29-21/h1-5,12,17-18,24H,6-11,13-16H2,(H,30,32)(H,31,34)
InChIKeySGYCJLHSAPGECF-UHFFFAOYSA-N
XLogP5.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2-difluoroethylamino)-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-difluoroethylamino)-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-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671326) is N-[4-[2-[2-(2,2-difluoroethylamino)-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-difluoroethylamino)-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-difluoroethylamino)-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)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is SGYCJLHSAPGECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5OS/c27-24(28)15-30-26-32-22-16-33(14-11-23(22)35-26)13-10-17-6-8-18(9-7-17)31-25(34)20-3-1-5-21-19(20)4-2-12-29-21/h1-5,12,17-18,24H,6-11,13-16H2,(H,30,32)(H,31,34).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(2,2-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 5.11, 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-(2,2-difluoroethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).