1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

C21H20FN5O2S — CID 147044639

IUPAC1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2ccc(-n3nccn3)c(F)c2)cnc2sc(C)nc12
InChIInChI=1S/C21H20FN5O2S/c1-12(29-3)19-15(11-23-21-20(19)26-13(2)30-21)10-16(28)8-14-4-5-18(17(22)9-14)27-24-6-7-25-27/h4-7,9,11-12H,8,10H2,1-3H3/t12-/m0/s1
InChIKeyBACVXNCHDSVQMV-LBPRGKRZSA-N
MW425.49 g/mol
LogP3.78
Rot. Bonds7

About 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (PubChem CID 147044639) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
PubChem CID147044639
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2ccc(-n3nccn3)c(F)c2)cnc2sc(C)nc12
InChIInChI=1S/C21H20FN5O2S/c1-12(29-3)19-15(11-23-21-20(19)26-13(2)30-21)10-16(28)8-14-4-5-18(17(22)9-14)27-24-6-7-25-27/h4-7,9,11-12H,8,10H2,1-3H3/t12-/m0/s1
InChIKeyBACVXNCHDSVQMV-LBPRGKRZSA-N
XLogP3.78
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one with MolForge

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Related Compounds

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]propan-2-one
CID 147913204
1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
CID 159802630
N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine
CID 145450734
1-[7-(2-methoxypropan-2-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 159676346
1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
CID 158244972
N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 169218595
4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile
CID 164947102
1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 148676969
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
CID 161182011
1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 159796749
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
CID 147060237
1-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[2-(1,1-difluoroethyl)-4-pyridinyl]propan-2-one
CID 159065439

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (CID 147044639) is 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is CO[C@@H](C)c1c(CC(=O)Cc2ccc(-n3nccn3)c(F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The InChIKey is BACVXNCHDSVQMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-12(29-3)19-15(11-23-21-20(19)26-13(2)30-21)10-16(28)8-14-4-5-18(17(22)9-14)27-24-6-7-25-27/h4-7,9,11-12H,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one has a molecular weight of 425.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 147044639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).