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

C21H23N5O3S — CID 58387018

IUPAC2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
SMILES[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H23N5O3S/c1-22-20-13-23-21(26-20)19(27)10-16-8-7-15(17-11-24-30(28,29)25-12-17)9-18(16)14-5-3-2-4-6-14/h5,7-9,13,17,24-25H,2-4,6,10-12H2,(H,23,26)
InChIKeyLATBDQJSTVJEGK-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.86
Rot. Bonds5

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

2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone (PubChem CID 58387018) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
PubChem CID58387018
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
SMILES[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H23N5O3S/c1-22-20-13-23-21(26-20)19(27)10-16-8-7-15(17-11-24-30(28,29)25-12-17)9-18(16)14-5-3-2-4-6-14/h5,7-9,13,17,24-25H,2-4,6,10-12H2,(H,23,26)
InChIKeyLATBDQJSTVJEGK-UHFFFAOYSA-N
XLogP2.86
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Naphthoylimidazole
CID 53728423
5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 123808744
5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;trifluoromethanesulfinic acid
CID 161724504
1H-imidazol-2-yl-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752673
(2-fluoro-4,6-dimethylphenyl)-(1H-imidazol-2-yl)methanone
CID 106880882
1H-Imidazol-2-yl(2-isopropyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydro-9-phenanthrenyl)methanone
CID 549396
2-(13'-Deisopropyl-10'-epi-dehydroabietoyl)imidazole
CID 627994
2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile
CID 18419974
1H-imidazol-2-yl-(2,3,4-trimethylphenyl)methanone
CID 54073099
4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one
CID 56975469
4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one
CID 57025750
(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one
CID 57034287

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone (CID 58387018) is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone is [C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone?
The InChIKey is LATBDQJSTVJEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-22-20-13-23-21(26-20)19(27)10-16-8-7-15(17-11-24-30(28,29)25-12-17)9-18(16)14-5-3-2-4-6-14/h5,7-9,13,17,24-25H,2-4,6,10-12H2,(H,23,26).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone has a molecular weight of 425.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 58387018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).