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

C19H18F2N4O3S2 — CID 66562468

IUPAC(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H18F2N4O3S2/c1-18(2)17(22)24-19(3,8-30(18,26)27)15-13(21)7-14(29-15)10-4-11(6-12(20)5-10)16-25-23-9-28-16/h4-7,9H,8H2,1-3H3,(H2,22,24)/t19-/m0/s1
InChIKeyNDMCQAYJSUCCCI-IBGZPJMESA-N
MW452.51 g/mol
LogP3.52
Rot. Bonds3

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

(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 66562468) has the molecular formula C19H18F2N4O3S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID66562468
Molecular FormulaC19H18F2N4O3S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC Name(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H18F2N4O3S2/c1-18(2)17(22)24-19(3,8-30(18,26)27)15-13(21)7-14(29-15)10-4-11(6-12(20)5-10)16-25-23-9-28-16/h4-7,9H,8H2,1-3H3,(H2,22,24)/t19-/m0/s1
InChIKeyNDMCQAYJSUCCCI-IBGZPJMESA-N
XLogP3.52
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 66562468) is (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is NDMCQAYJSUCCCI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18F2N4O3S2/c1-18(2)17(22)24-19(3,8-30(18,26)27)15-13(21)7-14(29-15)10-4-11(6-12(20)5-10)16-25-23-9-28-16/h4-7,9H,8H2,1-3H3,(H2,22,24)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 452.51 g/mol, XLogP of 3.52, 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-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 66562468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).