(5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C20H20FN5O3S2 — CID 74222861

IUPAC(5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C20H20FN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)18-23-17(25-29-18)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/m0/s1
InChIKeyXDXZXIYBULROAC-FQEVSTJZSA-N
MW461.54 g/mol
LogP3.29
Rot. Bonds4

About (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222861) has the molecular formula C20H20FN5O3S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222861
Molecular FormulaC20H20FN5O3S2
Molecular Weight461.54 g/mol
Exact Mass461.10
IUPAC Name(5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C20H20FN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)18-23-17(25-29-18)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/m0/s1
InChIKeyXDXZXIYBULROAC-FQEVSTJZSA-N
XLogP3.29
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

4-(5-Phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-sulfonamide
CID 155540596
2,2,2-Trifluoro-1-(5-(3-((4-fluorobenzylsulfonyl)methyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562840
(5S)-5-[3-fluoro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424755
3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-carbonyl]-5-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-benzamide
CID 11540675
[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidin-1-yl]-[3-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-phenyl]-methanone
CID 44396542
4-(3-Thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 155530996
4-(3-Thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 155554095
(5S)-5-[3-chloro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222859
(5S)-5-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222860
(5S)-5-[3-chloro-5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222862
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222861) is (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is XDXZXIYBULROAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)18-23-17(25-29-18)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/m0/s1.
What are the key properties of (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 461.54 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).