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

C22H25N5O4S — CID 58386979

IUPAC2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
SMILES[C-]#[N+]c1cnc(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H25N5O4S/c1-23-21-12-24-22(27-21)20(29)8-15-7-16(13-28)19(17-10-25-32(30,31)26-11-17)9-18(15)14-5-3-2-4-6-14/h5,7,9,12,17,25-26,28H,2-4,6,8,10-11,13H2,(H,24,27)
InChIKeyKBNUQYQRUKJHEV-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.36
Rot. Bonds6

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

2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone (PubChem CID 58386979) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)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)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
PubChem CID58386979
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
SMILES[C-]#[N+]c1cnc(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H25N5O4S/c1-23-21-12-24-22(27-21)20(29)8-15-7-16(13-28)19(17-10-25-32(30,31)26-11-17)9-18(15)14-5-3-2-4-6-14/h5,7,9,12,17,25-26,28H,2-4,6,8,10-11,13H2,(H,24,27)
InChIKeyKBNUQYQRUKJHEV-UHFFFAOYSA-N
XLogP2.36
TPSA128.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone with MolForge

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Related Compounds

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
2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
CID 136148874
2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide
CID 137061619
2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 157368477
5-[5-(4,4-Dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 158956323

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)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)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone (CID 58386979) is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)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)-5-(hydroxymethyl)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)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone is [C-]#[N+]c1cnc(C(=O)Cc2cc(CO)c(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)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone?
The InChIKey is KBNUQYQRUKJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-23-21-12-24-22(27-21)20(29)8-15-7-16(13-28)19(17-10-25-32(30,31)26-11-17)9-18(15)14-5-3-2-4-6-14/h5,7,9,12,17,25-26,28H,2-4,6,8,10-11,13H2,(H,24,27).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone has a molecular weight of 455.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 58386979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).