[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone

C18H19FN2O2S — CID 97079841

IUPAC[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
SMILESC[C@H]1c2ccc(F)cc2CCN1C(=O)c1cnc([C@@H]2CCCO2)s1
InChIInChI=1S/C18H19FN2O2S/c1-11-14-5-4-13(19)9-12(14)6-7-21(11)18(22)16-10-20-17(24-16)15-3-2-8-23-15/h4-5,9-11,15H,2-3,6-8H2,1H3/t11-,15-/m0/s1
InChIKeyRTCMBWQKKFEWLH-NHYWBVRUSA-N
MW346.43 g/mol
LogP3.89
Rot. Bonds2

About [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone

[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone (PubChem CID 97079841) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
PubChem CID97079841
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
SMILESC[C@H]1c2ccc(F)cc2CCN1C(=O)c1cnc([C@@H]2CCCO2)s1
InChIInChI=1S/C18H19FN2O2S/c1-11-14-5-4-13(19)9-12(14)6-7-21(11)18(22)16-10-20-17(24-16)15-3-2-8-23-15/h4-5,9-11,15H,2-3,6-8H2,1H3/t11-,15-/m0/s1
InChIKeyRTCMBWQKKFEWLH-NHYWBVRUSA-N
XLogP3.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone (CID 97079841) is [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone is C[C@H]1c2ccc(F)cc2CCN1C(=O)c1cnc([C@@H]2CCCO2)s1.
What is the InChIKey of [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
The InChIKey is RTCMBWQKKFEWLH-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-11-14-5-4-13(19)9-12(14)6-7-21(11)18(22)16-10-20-17(24-16)15-3-2-8-23-15/h4-5,9-11,15H,2-3,6-8H2,1H3/t11-,15-/m0/s1.
What are the key properties of [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 97079841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).