N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide

C26H28F2N4O2S — CID 138671083

IUPACN-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide
SMILESO=C(NC1C[C@@H]2C(CCN3CCc4sc(OCC(F)F)nc4C3)[C@@H]2C1)c1cccc2ncccc12
InChIInChI=1S/C26H28F2N4O2S/c27-24(28)14-34-26-31-22-13-32(10-7-23(22)35-26)9-6-16-19-11-15(12-20(16)19)30-25(33)18-3-1-5-21-17(18)4-2-8-29-21/h1-5,8,15-16,19-20,24H,6-7,9-14H2,(H,30,33)/t15?,16?,19-,20+
InChIKeyLHGJGOWVRBPLNY-BIUPVWIKSA-N
MW498.60 g/mol
LogP4.54
Rot. Bonds8

About N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide

N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide (PubChem CID 138671083) has the molecular formula C26H28F2N4O2S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide
PubChem CID138671083
Molecular FormulaC26H28F2N4O2S
Molecular Weight498.60 g/mol
Exact Mass498.19
IUPAC NameN-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide
SMILESO=C(NC1C[C@@H]2C(CCN3CCc4sc(OCC(F)F)nc4C3)[C@@H]2C1)c1cccc2ncccc12
InChIInChI=1S/C26H28F2N4O2S/c27-24(28)14-34-26-31-22-13-32(10-7-23(22)35-26)9-6-16-19-11-15(12-20(16)19)30-25(33)18-3-1-5-21-17(18)4-2-8-29-21/h1-5,8,15-16,19-20,24H,6-7,9-14H2,(H,30,33)/t15?,16?,19-,20+
InChIKeyLHGJGOWVRBPLNY-BIUPVWIKSA-N
XLogP4.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide?
The IUPAC name of N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide (CID 138671083) is N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide?
The canonical SMILES for N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide is O=C(NC1C[C@@H]2C(CCN3CCc4sc(OCC(F)F)nc4C3)[C@@H]2C1)c1cccc2ncccc12.
What is the InChIKey of N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide?
The InChIKey is LHGJGOWVRBPLNY-BIUPVWIKSA-N. The full InChI is InChI=1S/C26H28F2N4O2S/c27-24(28)14-34-26-31-22-13-32(10-7-23(22)35-26)9-6-16-19-11-15(12-20(16)19)30-25(33)18-3-1-5-21-17(18)4-2-8-29-21/h1-5,8,15-16,19-20,24H,6-7,9-14H2,(H,30,33)/t15?,16?,19-,20+.
What are the key properties of N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide?
N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-6-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).