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

C16H16N6O3S2 — CID 123779948

IUPAC2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2ncc(-c3cccc(-c4nnco4)c3)s2)CS1(=O)=O
InChIInChI=1S/C16H16N6O3S2/c1-16(8-27(23,24)22(2)15(17)20-16)14-18-7-12(26-14)10-4-3-5-11(6-10)13-21-19-9-25-13/h3-7,9H,8H2,1-2H3,(H2,17,20)
InChIKeyZOFZMRNFUHUFBV-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.67
Rot. Bonds3

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

2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123779948) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123779948
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2ncc(-c3cccc(-c4nnco4)c3)s2)CS1(=O)=O
InChIInChI=1S/C16H16N6O3S2/c1-16(8-27(23,24)22(2)15(17)20-16)14-18-7-12(26-14)10-4-3-5-11(6-10)13-21-19-9-25-13/h3-7,9H,8H2,1-2H3,(H2,17,20)
InChIKeyZOFZMRNFUHUFBV-UHFFFAOYSA-N
XLogP1.67
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776739
(5S)-2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222680
(5S)-2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222681
US9499502, 27bp-a
CID 89095120
US9499502, 27bp-b
CID 90137902
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776740
3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
CID 123979654
5-[2-Fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134422981
3-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide
CID 177255543
(5S)-5-[5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222682
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161116023
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161116024

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123779948) is 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=NC(C)(c2ncc(-c3cccc(-c4nnco4)c3)s2)CS1(=O)=O.
What is the InChIKey of 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is ZOFZMRNFUHUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-16(8-27(23,24)22(2)15(17)20-16)14-18-7-12(26-14)10-4-3-5-11(6-10)13-21-19-9-25-13/h3-7,9H,8H2,1-2H3,(H2,17,20).
What are the key properties of 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 404.48 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 123779948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).