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

C21H24N6O3S — CID 143568035

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H24N6O3S/c22-8-16-11-23-20(26-16)21(29)27-19-6-14(12-28)17(15-9-24-31(30)25-10-15)7-18(19)13-4-2-1-3-5-13/h4,6-7,11,15,24-25,28H,1-3,5,9-10,12H2,(H,23,26)(H,27,29)
InChIKeyJAUZKCKWWZYXPQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.84
Rot. Bonds5

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

5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 143568035) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID143568035
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H24N6O3S/c22-8-16-11-23-20(26-16)21(29)27-19-6-14(12-28)17(15-9-24-31(30)25-10-15)7-18(19)13-4-2-1-3-5-13/h4,6-7,11,15,24-25,28H,1-3,5,9-10,12H2,(H,23,26)(H,27,29)
InChIKeyJAUZKCKWWZYXPQ-UHFFFAOYSA-N
XLogP1.84
TPSA142.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[(5-Cyano-1H-imidazol-2-yl)carbonyl]amino]-3-(1-cyclohexen-1-yl)phenyl]-N-(2-hydroxyethyl)-1-piperidinecarboxamide
CID 11576269
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11592380
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-hydroxyethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11497455
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11577079
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-N-(2-cyclohexenyl-4-(2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783100
4-Cyano-1H-imidazole-2-carboxylicacid[2-cyclohex-1-enyl-4-(1,1-dioxo-1lambda*6*-[1,2,6]thiadiazinan-4-yl)-phenyl]-amide
CID 24783618
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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide (CID 143568035) is 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)NC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is JAUZKCKWWZYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c22-8-16-11-23-20(26-16)21(29)27-19-6-14(12-28)17(15-9-24-31(30)25-10-15)7-18(19)13-4-2-1-3-5-13/h4,6-7,11,15,24-25,28H,1-3,5,9-10,12H2,(H,23,26)(H,27,29).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-5-(hydroxymethyl)-4-(1-oxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 143568035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).