5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride

C16H14ClF3N4OS — CID 118599913

IUPAC5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride
SMILESC[C@@]1(c2cc(-c3cncc(C#N)c3)cs2)C[C@@H](C(F)(F)F)OC(N)=N1.Cl
InChIInChI=1S/C16H13F3N4OS.ClH/c1-15(4-12(16(17,18)19)24-14(21)23-15)13-3-11(8-25-13)10-2-9(5-20)6-22-7-10;/h2-3,6-8,12H,4H2,1H3,(H2,21,23);1H/t12-,15-;/m0./s1
InChIKeyWFSFNLGCGKSTLF-NXCSSKFKSA-N
MW402.83 g/mol
LogP3.98
Rot. Bonds2

About 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride

5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride (PubChem CID 118599913) has the molecular formula C16H14ClF3N4OS and a molecular weight of 402.83 g/mol. Its IUPAC name is 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride
PubChem CID118599913
Molecular FormulaC16H14ClF3N4OS
Molecular Weight402.83 g/mol
Exact Mass402.05
IUPAC Name5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride
SMILESC[C@@]1(c2cc(-c3cncc(C#N)c3)cs2)C[C@@H](C(F)(F)F)OC(N)=N1.Cl
InChIInChI=1S/C16H13F3N4OS.ClH/c1-15(4-12(16(17,18)19)24-14(21)23-15)13-3-11(8-25-13)10-2-9(5-20)6-22-7-10;/h2-3,6-8,12H,4H2,1H3,(H2,21,23);1H/t12-,15-;/m0./s1
InChIKeyWFSFNLGCGKSTLF-NXCSSKFKSA-N
XLogP3.98
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride (CID 118599913) is 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride is C[C@@]1(c2cc(-c3cncc(C#N)c3)cs2)C[C@@H](C(F)(F)F)OC(N)=N1.Cl.
What is the InChIKey of 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride?
The InChIKey is WFSFNLGCGKSTLF-NXCSSKFKSA-N. The full InChI is InChI=1S/C16H13F3N4OS.ClH/c1-15(4-12(16(17,18)19)24-14(21)23-15)13-3-11(8-25-13)10-2-9(5-20)6-22-7-10;/h2-3,6-8,12H,4H2,1H3,(H2,21,23);1H/t12-,15-;/m0./s1.
What are the key properties of 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride?
5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 402.83 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 118599913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).