(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

C22H24N4O2S2 — CID 168908641

IUPAC(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1ccc(Sc2nnc(C)c(C)c2C2=N[C@H](c3cc(C)sc3C)CON2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-12-10-18(15(4)29-12)19-11-28-26-21(23-19)20-13(2)14(3)24-25-22(20)30-17-8-6-16(27-5)7-9-17/h6-10,19H,11H2,1-5H3,(H,23,26)/t19-/m0/s1
InChIKeyCAFJAVODGRSZLR-IBGZPJMESA-N
MW440.59 g/mol
LogP4.95
Rot. Bonds5

About (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908641) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908641
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1ccc(Sc2nnc(C)c(C)c2C2=N[C@H](c3cc(C)sc3C)CON2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-12-10-18(15(4)29-12)19-11-28-26-21(23-19)20-13(2)14(3)24-25-22(20)30-17-8-6-16(27-5)7-9-17/h6-10,19H,11H2,1-5H3,(H,23,26)/t19-/m0/s1
InChIKeyCAFJAVODGRSZLR-IBGZPJMESA-N
XLogP4.95
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908641) is (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is COc1ccc(Sc2nnc(C)c(C)c2C2=N[C@H](c3cc(C)sc3C)CON2)cc1.
What is the InChIKey of (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is CAFJAVODGRSZLR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-12-10-18(15(4)29-12)19-11-28-26-21(23-19)20-13(2)14(3)24-25-22(20)30-17-8-6-16(27-5)7-9-17/h6-10,19H,11H2,1-5H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 440.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(4-methoxyphenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).