(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H21FN4O3S2 — CID 89095240

IUPAC(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(C2SC(c3cccc(-c4ncon4)c3)=CC2F)CS1(=O)=O
InChIInChI=1S/C19H21FN4O3S2/c1-18(2)17(21)23-19(3,9-29(18,25)26)15-13(20)8-14(28-15)11-5-4-6-12(7-11)16-22-10-27-24-16/h4-8,10,13,15H,9H2,1-3H3,(H2,21,23)/t13?,15?,19-/m0/s1
InChIKeyCROMDLDTRBDQJC-XBMPDCEQSA-N
MW436.53 g/mol
LogP2.85
Rot. Bonds3

About (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095240) has the molecular formula C19H21FN4O3S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095240
Molecular FormulaC19H21FN4O3S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC Name(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(C2SC(c3cccc(-c4ncon4)c3)=CC2F)CS1(=O)=O
InChIInChI=1S/C19H21FN4O3S2/c1-18(2)17(21)23-19(3,9-29(18,25)26)15-13(20)8-14(28-15)11-5-4-6-12(7-11)16-22-10-27-24-16/h4-8,10,13,15H,9H2,1-3H3,(H2,21,23)/t13?,15?,19-/m0/s1
InChIKeyCROMDLDTRBDQJC-XBMPDCEQSA-N
XLogP2.85
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095240) is (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(C2SC(c3cccc(-c4ncon4)c3)=CC2F)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is CROMDLDTRBDQJC-XBMPDCEQSA-N. The full InChI is InChI=1S/C19H21FN4O3S2/c1-18(2)17(21)23-19(3,9-29(18,25)26)15-13(20)8-14(28-15)11-5-4-6-12(7-11)16-22-10-27-24-16/h4-8,10,13,15H,9H2,1-3H3,(H2,21,23)/t13?,15?,19-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 436.53 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).