[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane

C28H33F2N5O3S — CID 143146882

IUPAC[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane
SMILESCC.CC[C@H](N)c1oc(-c2ccc(OC)c3nc(C(C)(F)F)ccc23)nc1C(=O)N1CCc2nc(C)sc2C1
InChIInChI=1S/C26H27F2N5O3S.C2H6/c1-5-16(29)23-22(25(34)33-11-10-17-19(12-33)37-13(2)30-17)32-24(36-23)15-6-8-18(35-4)21-14(15)7-9-20(31-21)26(3,27)28;1-2/h6-9,16H,5,10-12,29H2,1-4H3;1-2H3/t16-;/m0./s1
InChIKeyMJNUFHMGZZGVCK-NTISSMGPSA-N
MW557.67 g/mol
LogP6.41
Rot. Bonds6

About [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane

[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane (PubChem CID 143146882) has the molecular formula C28H33F2N5O3S and a molecular weight of 557.67 g/mol. Its IUPAC name is [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane.

Molecular Properties

Compound Name[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane
PubChem CID143146882
Molecular FormulaC28H33F2N5O3S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Name[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane
SMILESCC.CC[C@H](N)c1oc(-c2ccc(OC)c3nc(C(C)(F)F)ccc23)nc1C(=O)N1CCc2nc(C)sc2C1
InChIInChI=1S/C26H27F2N5O3S.C2H6/c1-5-16(29)23-22(25(34)33-11-10-17-19(12-33)37-13(2)30-17)32-24(36-23)15-6-8-18(35-4)21-14(15)7-9-20(31-21)26(3,27)28;1-2/h6-9,16H,5,10-12,29H2,1-4H3;1-2H3/t16-;/m0./s1
InChIKeyMJNUFHMGZZGVCK-NTISSMGPSA-N
XLogP6.41
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane?
The IUPAC name of [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane (CID 143146882) is [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane.
What is the SMILES notation for [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane?
The canonical SMILES for [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane is CC.CC[C@H](N)c1oc(-c2ccc(OC)c3nc(C(C)(F)F)ccc23)nc1C(=O)N1CCc2nc(C)sc2C1.
What is the InChIKey of [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane?
The InChIKey is MJNUFHMGZZGVCK-NTISSMGPSA-N. The full InChI is InChI=1S/C26H27F2N5O3S.C2H6/c1-5-16(29)23-22(25(34)33-11-10-17-19(12-33)37-13(2)30-17)32-24(36-23)15-6-8-18(35-4)21-14(15)7-9-20(31-21)26(3,27)28;1-2/h6-9,16H,5,10-12,29H2,1-4H3;1-2H3/t16-;/m0./s1.
What are the key properties of [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane?
[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane has a molecular weight of 557.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane is sourced from PubChem (CID 143146882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).