[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

C17H13FN4O2S — CID 99822617

IUPAC[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESC[C@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)c2cccc(F)c2O1
InChIInChI=1S/C17H13FN4O2S/c1-10-9-22(12-5-2-4-11(18)14(12)24-10)17(23)13-8-21-16(25-13)15-19-6-3-7-20-15/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyDXAYJIHBOZEDBS-JTQLQIEISA-N
MW356.38 g/mol
LogP3.17
Rot. Bonds2

About [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 99822617) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID99822617
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESC[C@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)c2cccc(F)c2O1
InChIInChI=1S/C17H13FN4O2S/c1-10-9-22(12-5-2-4-11(18)14(12)24-10)17(23)13-8-21-16(25-13)15-19-6-3-7-20-15/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyDXAYJIHBOZEDBS-JTQLQIEISA-N
XLogP3.17
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 126795372
[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 99817323
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
[(3S)-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 97094755
1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 124619369
[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 129427496
[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 96568872
(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone
CID 102562706
(3S,6R)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 95583565
1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122159680
4-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]morpholine-2-carboxylic acid
CID 119239535
N-(3-aminobutyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 119495185

Frequently Asked Questions

What is the IUPAC name of [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (CID 99822617) is [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is C[C@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)c2cccc(F)c2O1.
What is the InChIKey of [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is DXAYJIHBOZEDBS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13FN4O2S/c1-10-9-22(12-5-2-4-11(18)14(12)24-10)17(23)13-8-21-16(25-13)15-19-6-3-7-20-15/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 356.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 99822617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).