2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone

C22H21F2N3O2S — CID 149281530

IUPAC2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESC[C@H]1C[C@@H](N)C[C@@H](c2ccncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)O1
InChIInChI=1S/C22H21F2N3O2S/c1-12-7-14(25)9-20(29-12)15-5-6-26-10-13(15)8-19(28)18-11-30-22(27-18)21-16(23)3-2-4-17(21)24/h2-6,10-12,14,20H,7-9,25H2,1H3/t12-,14+,20-/m0/s1
InChIKeyXTAYAGWQWOWOQU-HKMRUAMVSA-N
MW429.49 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone

2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 149281530) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID149281530
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESC[C@H]1C[C@@H](N)C[C@@H](c2ccncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)O1
InChIInChI=1S/C22H21F2N3O2S/c1-12-7-14(25)9-20(29-12)15-5-6-26-10-13(15)8-19(28)18-11-30-22(27-18)21-16(23)3-2-4-17(21)24/h2-6,10-12,14,20H,7-9,25H2,1H3/t12-,14+,20-/m0/s1
InChIKeyXTAYAGWQWOWOQU-HKMRUAMVSA-N
XLogP4.48
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-N-[4-[(2S,4S,5R,6S)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 56600743
N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 56601135
N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 56601537
2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208238
N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67208241
2-(2,6-difluorophenyl)-N-[4-[(2R,4S)-4-hydroxyoxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208300
2-(2,6-difluorophenyl)-N-[4-[(2S,4R)-4-hydroxyoxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208308
2-(2,6-difluorophenyl)-N-[4-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208344
2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208345
2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208348
2-(2,6-difluorophenyl)-N-[4-[(2S,3R,4S,5R,6R)-3-fluoro-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 67208349
N-[4-[(2R,4R,4aR,7aR)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 68089747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 149281530) is 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone is C[C@H]1C[C@@H](N)C[C@@H](c2ccncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)O1.
What is the InChIKey of 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is XTAYAGWQWOWOQU-HKMRUAMVSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c1-12-7-14(25)9-20(29-12)15-5-6-26-10-13(15)8-19(28)18-11-30-22(27-18)21-16(23)3-2-4-17(21)24/h2-6,10-12,14,20H,7-9,25H2,1H3/t12-,14+,20-/m0/s1.
What are the key properties of 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 429.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 149281530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).