5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile

C15H16N4OS2 — CID 97348047

IUPAC5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile
SMILESCc1nnc(SCc2csc([C@@H]3CCCO3)n2)c(C#N)c1C
InChIInChI=1S/C15H16N4OS2/c1-9-10(2)18-19-14(12(9)6-16)21-7-11-8-22-15(17-11)13-4-3-5-20-13/h8,13H,3-5,7H2,1-2H3/t13-/m0/s1
InChIKeyOINNUVQTPAACOW-ZDUSSCGKSA-N
MW332.45 g/mol
LogP3.57
Rot. Bonds4

About 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile (PubChem CID 97348047) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile
PubChem CID97348047
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile
SMILESCc1nnc(SCc2csc([C@@H]3CCCO3)n2)c(C#N)c1C
InChIInChI=1S/C15H16N4OS2/c1-9-10(2)18-19-14(12(9)6-16)21-7-11-8-22-15(17-11)13-4-3-5-20-13/h8,13H,3-5,7H2,1-2H3/t13-/m0/s1
InChIKeyOINNUVQTPAACOW-ZDUSSCGKSA-N
XLogP3.57
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile (CID 97348047) is 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile is Cc1nnc(SCc2csc([C@@H]3CCCO3)n2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile?
The InChIKey is OINNUVQTPAACOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-9-10(2)18-19-14(12(9)6-16)21-7-11-8-22-15(17-11)13-4-3-5-20-13/h8,13H,3-5,7H2,1-2H3/t13-/m0/s1.
What are the key properties of 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 97348047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).