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

C20H20FN5O3S2 — CID 123942326

IUPAC5-[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
SMILESCN1C(N)=NC(C)(c2sc(-c3cccc(-c4noc(C5CC5)n4)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)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)
InChIKeyJWDKUOVVZFZGNU-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.29
Rot. Bonds4

About 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

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 (PubChem CID 123942326) has the molecular formula C20H20FN5O3S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123942326
Molecular FormulaC20H20FN5O3S2
Molecular Weight461.54 g/mol
Exact Mass461.10
IUPAC Name5-[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
SMILESCN1C(N)=NC(C)(c2sc(-c3cccc(-c4noc(C5CC5)n4)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)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)
InChIKeyJWDKUOVVZFZGNU-UHFFFAOYSA-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 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 with MolForge

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Related Compounds

(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73602806
(5S)-5-[3-chloro-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 74222863
(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
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-3-ylmethyl)piperidine-1-carboxamide
CID 118712630
1-Phenylmethanesulfonyl-4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidine
CID 653662
(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-[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
(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-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137883
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 118712627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(N)=NC(C)(c2sc(-c3cccc(-c4noc(C5CC5)n4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is JWDKUOVVZFZGNU-UHFFFAOYSA-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)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 123942326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).