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

C18H18FN5O3S2 — CID 123996220

IUPAC5-[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
SMILESCc1nc(-c2cccc(-c3cc(F)c(C4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)no1
InChIInChI=1S/C18H18FN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)
InChIKeyPKJIPWSDUYMKAI-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.72
Rot. Bonds3

About 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

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 (PubChem CID 123996220) has the molecular formula C18H18FN5O3S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123996220
Molecular FormulaC18H18FN5O3S2
Molecular Weight435.51 g/mol
Exact Mass435.08
IUPAC Name5-[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
SMILESCc1nc(-c2cccc(-c3cc(F)c(C4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)no1
InChIInChI=1S/C18H18FN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)
InChIKeyPKJIPWSDUYMKAI-UHFFFAOYSA-N
XLogP2.72
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123923270
5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 75629884
(5R)-5-(2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118566166
(5S)-5-[3-chloro-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406552
(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159172359
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222596
5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123818580
(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095102
(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352146
(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162244481
(5S)-5-[3-chloro-7-[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424785
5-[3-chloro-5-[4-ethyl-5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123355310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cccc(-c3cc(F)c(C4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)no1.
What is the InChIKey of 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?
The InChIKey is PKJIPWSDUYMKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22).
What are the key properties of 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?
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 has a molecular weight of 435.51 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123996220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).