5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide

C21H20N6O4S — CID 172733365

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2cc(CO)c(C3=CNS(=O)(=O)N=C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H20N6O4S/c22-8-16-11-23-20(26-16)21(29)27-19-6-14(12-28)17(15-9-24-32(30,31)25-10-15)7-18(19)13-4-2-1-3-5-13/h4,6-7,9-11,24,28H,1-3,5,12H2,(H,23,26)(H,27,29)
InChIKeyICDAQDWJMNJALP-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.24
Rot. Bonds5

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 172733365) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID172733365
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2cc(CO)c(C3=CNS(=O)(=O)N=C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H20N6O4S/c22-8-16-11-23-20(26-16)21(29)27-19-6-14(12-28)17(15-9-24-32(30,31)25-10-15)7-18(19)13-4-2-1-3-5-13/h4,6-7,9-11,24,28H,1-3,5,12H2,(H,23,26)(H,27,29)
InChIKeyICDAQDWJMNJALP-UHFFFAOYSA-N
XLogP2.24
TPSA160.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24758274
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-1-methyl-ethyl)phenyl]-amide
CID 24759282
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-hydroxy-2-methyl-propyl)-phenyl]-amide
CID 24759283
5-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-hydroxy-ethyl)-phenyl]-amide
CID 24759285
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24759286
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-hydroxy-1,1-dimethyl-ethyl)-phenyl]-amide
CID 58994545
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxymethyl-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 24874731
5-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxy-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 59128573
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(1,1-dioxo-1lambda6-[1,2,6]thiadiazinan-4-yl)-5-hydroxymethyl-phenyl]-amide
CID 24783103
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-cyclopentyl)-phenyl]-amide
CID 24826456
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-cyclohexyl)-phenyl]-amide
CID 24826535
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(4-hydroxy-tetrahydro-thiopyran-4-yl)-phenyl]-amide
CID 24874641

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide (CID 172733365) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2cc(CO)c(C3=CNS(=O)(=O)N=C3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is ICDAQDWJMNJALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c22-8-16-11-23-20(26-16)21(29)27-19-6-14(12-28)17(15-9-24-32(30,31)25-10-15)7-18(19)13-4-2-1-3-5-13/h4,6-7,9-11,24,28H,1-3,5,12H2,(H,23,26)(H,27,29).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-2H-1,2,6-thiadiazin-4-yl)-5-(hydroxymethyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 172733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).