3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile

C19H19FN4O2S — CID 89095371

IUPAC3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2nc(-c3cccc(C#N)c3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H19FN4O2S/c1-18(2)17(22)24-19(3,11-27(18,25)26)16-14(20)7-8-15(23-16)13-6-4-5-12(9-13)10-21/h4-9H,11H2,1-3H3,(H2,22,24)/t19-/m0/s1
InChIKeyPWZMGNHIQDPVPR-IBGZPJMESA-N
MW386.45 g/mol
LogP2.54
Rot. Bonds2

About 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile

3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile (PubChem CID 89095371) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile
PubChem CID89095371
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2nc(-c3cccc(C#N)c3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H19FN4O2S/c1-18(2)17(22)24-19(3,11-27(18,25)26)16-14(20)7-8-15(23-16)13-6-4-5-12(9-13)10-21/h4-9H,11H2,1-3H3,(H2,22,24)/t19-/m0/s1
InChIKeyPWZMGNHIQDPVPR-IBGZPJMESA-N
XLogP2.54
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile (CID 89095371) is 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile is CC1(C)C(N)=N[C@](C)(c2nc(-c3cccc(C#N)c3)ccc2F)CS1(=O)=O.
What is the InChIKey of 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile?
The InChIKey is PWZMGNHIQDPVPR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-18(2)17(22)24-19(3,11-27(18,25)26)16-14(20)7-8-15(23-16)13-6-4-5-12(9-13)10-21/h4-9H,11H2,1-3H3,(H2,22,24)/t19-/m0/s1.
What are the key properties of 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile?
3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile has a molecular weight of 386.45 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]benzonitrile is sourced from PubChem (CID 89095371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).