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

C18H17FN4O3S2 — CID 126634083

IUPAC(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@H](c2sc(-c3cccc(-c4ncon4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H17FN4O3S2/c1-18(2)17(20)22-13(8-28(18,24)25)15-12(19)7-14(27-15)10-4-3-5-11(6-10)16-21-9-26-23-16/h3-7,9,13H,8H2,1-2H3,(H2,20,22)/t13-/m0/s1
InChIKeyMSJXBCRFHOIOPI-ZDUSSCGKSA-N
MW420.49 g/mol
LogP3.21
Rot. Bonds3

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

(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine (PubChem CID 126634083) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
PubChem CID126634083
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@H](c2sc(-c3cccc(-c4ncon4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H17FN4O3S2/c1-18(2)17(20)22-13(8-28(18,24)25)15-12(19)7-14(27-15)10-4-3-5-11(6-10)16-21-9-26-23-16/h3-7,9,13H,8H2,1-2H3,(H2,20,22)/t13-/m0/s1
InChIKeyMSJXBCRFHOIOPI-ZDUSSCGKSA-N
XLogP3.21
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine with MolForge

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Related Compounds

(5S)-5-[3-chloro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222955
(5S)-5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222956
(5S)-5-[3-fluoro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222864
(5S)-5-[5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222954
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095172
(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
3-[3-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118576467
5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123427460
5-[5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123942326
5-[3-fluoro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123996220
3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123999358
(5S)-5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 134480127

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine (CID 126634083) is (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@H](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]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine?
The InChIKey is MSJXBCRFHOIOPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-18(2)17(20)22-13(8-28(18,24)25)15-12(19)7-14(27-15)10-4-3-5-11(6-10)16-21-9-26-23-16/h3-7,9,13H,8H2,1-2H3,(H2,20,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine has a molecular weight of 420.49 g/mol, XLogP of 3.21, 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]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine is sourced from PubChem (CID 126634083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).