4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide

C22H26N6O4S — CID 71163270

IUPAC4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1cc(C#N)nc1C(=O)Nc1cc(CO)c(C2CNS(=O)(=O)NC2)cc1C1=CCCCC1
InChIInChI=1S/C22H26N6O4S/c1-28-12-17(9-23)26-21(28)22(30)27-20-7-15(13-29)18(16-10-24-33(31,32)25-11-16)8-19(20)14-5-3-2-4-6-14/h5,7-8,12,16,24-25,29H,2-4,6,10-11,13H2,1H3,(H,27,30)
InChIKeyMJRAHGDBNZFHFD-UHFFFAOYSA-N
MW470.56 g/mol
LogP1.51
Rot. Bonds5

About 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide

4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 71163270) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID71163270
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1cc(C#N)nc1C(=O)Nc1cc(CO)c(C2CNS(=O)(=O)NC2)cc1C1=CCCCC1
InChIInChI=1S/C22H26N6O4S/c1-28-12-17(9-23)26-21(28)22(30)27-20-7-15(13-29)18(16-10-24-33(31,32)25-11-16)8-19(20)14-5-3-2-4-6-14/h5,7-8,12,16,24-25,29H,2-4,6,10-11,13H2,1H3,(H,27,30)
InChIKeyMJRAHGDBNZFHFD-UHFFFAOYSA-N
XLogP1.51
TPSA149.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide (CID 71163270) is 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide is Cn1cc(C#N)nc1C(=O)Nc1cc(CO)c(C2CNS(=O)(=O)NC2)cc1C1=CCCCC1.
What is the InChIKey of 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is MJRAHGDBNZFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-28-12-17(9-23)26-21(28)22(30)27-20-7-15(13-29)18(16-10-24-33(31,32)25-11-16)8-19(20)14-5-3-2-4-6-14/h5,7-8,12,16,24-25,29H,2-4,6,10-11,13H2,1H3,(H,27,30).
What are the key properties of 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71163270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).