2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C23H30N4O3S — CID 58386917

IUPAC2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H30N4O3S/c1-16-13-24-23(25-16)22(28)12-19-10-9-18(11-21(19)17-7-5-4-6-8-17)20-14-26(2)31(29,30)27(3)15-20/h7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25)
InChIKeyROSDLRCCRGXNPU-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 58386917) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID58386917
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H30N4O3S/c1-16-13-24-23(25-16)22(28)12-19-10-9-18(11-21(19)17-7-5-4-6-8-17)20-14-26(2)31(29,30)27(3)15-20/h7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25)
InChIKeyROSDLRCCRGXNPU-UHFFFAOYSA-N
XLogP3.31
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 58386917) is 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is ROSDLRCCRGXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-16-13-24-23(25-16)22(28)12-19-10-9-18(11-21(19)17-7-5-4-6-8-17)20-14-26(2)31(29,30)27(3)15-20/h7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 442.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 58386917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).