4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide

C17H19BrFN3O4S — CID 67333375

IUPAC4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc(N2CCCCS2(O)O)cc(Br)c1O
InChIInChI=1S/C17H19BrFN3O4S/c18-13-9-14(22-6-1-2-7-27(22,25)26)21-15(16(13)23)17(24)20-10-11-4-3-5-12(19)8-11/h3-5,8-9,23,25-26H,1-2,6-7,10H2,(H,20,24)
InChIKeyWKUTZNYNOBPMGR-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.88
Rot. Bonds4

About 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide

4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide (PubChem CID 67333375) has the molecular formula C17H19BrFN3O4S and a molecular weight of 460.33 g/mol. Its IUPAC name is 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
PubChem CID67333375
Molecular FormulaC17H19BrFN3O4S
Molecular Weight460.33 g/mol
Exact Mass459.03
IUPAC Name4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc(N2CCCCS2(O)O)cc(Br)c1O
InChIInChI=1S/C17H19BrFN3O4S/c18-13-9-14(22-6-1-2-7-27(22,25)26)21-15(16(13)23)17(24)20-10-11-4-3-5-12(19)8-11/h3-5,8-9,23,25-26H,1-2,6-7,10H2,(H,20,24)
InChIKeyWKUTZNYNOBPMGR-UHFFFAOYSA-N
XLogP3.88
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,1-dihydroxythiazinan-2-yl)-N-[[4-fluoro-2-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 70037780
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
6-bromo-5-ethenyl-4-(ethylideneamino)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 143148924
4-bromo-N-[(3-fluorophenyl)methyl]-3-hydroxybenzamide
CID 103830502
5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-N-(naphthalen-2-ylmethyl)pyrido[3,4-b]pyrazine-7-carboxamide
CID 135984742
3-bromo-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 113244666
2-benzyl-N-[(3-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601654
6-fluoro-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 115496743
4-bromo-N-[(3-fluorophenyl)methyl]-2-hydroxybenzamide
CID 47436066
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
2-[benzoyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 68768473
N-[(3-fluorophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 28889361

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide (CID 67333375) is 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide is O=C(NCc1cccc(F)c1)c1nc(N2CCCCS2(O)O)cc(Br)c1O.
What is the InChIKey of 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is WKUTZNYNOBPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O4S/c18-13-9-14(22-6-1-2-7-27(22,25)26)21-15(16(13)23)17(24)20-10-11-4-3-5-12(19)8-11/h3-5,8-9,23,25-26H,1-2,6-7,10H2,(H,20,24).
What are the key properties of 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide?
4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 67333375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).