1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide

C26H23Cl2N5O3S — CID 168854637

IUPAC1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide
SMILES[2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#CCCC#N)cc3)c2C)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
InChIInChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-25(22-11-8-20(27)17-23(22)28)33(18)21-9-6-19(7-10-21)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)/i13D2,14D2,15D2,16D2
InChIKeyMNKFEQQXRFZLBH-DBVREXLBSA-N
MW564.52 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide

1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide (PubChem CID 168854637) has the molecular formula C26H23Cl2N5O3S and a molecular weight of 564.52 g/mol. Its IUPAC name is 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide
PubChem CID168854637
Molecular FormulaC26H23Cl2N5O3S
Molecular Weight564.52 g/mol
Exact Mass563.14
IUPAC Name1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide
SMILES[2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#CCCC#N)cc3)c2C)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
InChIInChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-25(22-11-8-20(27)17-23(22)28)33(18)21-9-6-19(7-10-21)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)/i13D2,14D2,15D2,16D2
InChIKeyMNKFEQQXRFZLBH-DBVREXLBSA-N
XLogP4.18
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide with MolForge

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Related Compounds

4-[4-[2-(2,4-dichlorophenyl)-5-methyl-4-[(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]imidazol-1-yl]phenyl]but-3-ynyl nitrate
CID 168854668
2-(2,4-dichlorophenyl)-1-[4-(3-hydroxyprop-1-ynyl)phenyl]-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 59232528
2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide
CID 168854643
2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide
CID 168854645
2-(2,4-dichlorophenyl)-1-[4-(hydroxymethyl)phenyl]-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 67478464
1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11375615
2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11213299
4-[4-[2-(2,4-dichlorophenyl)-5-methoxy-4-(morpholin-4-ylcarbamoyl)imidazol-1-yl]phenyl]but-3-ynyl nitrate
CID 121249361
1-(4-chlorophenyl)-5-cyano-2-(2,4-dichlorophenyl)-N-piperidin-1-ylimidazole-4-carboxamide
CID 11190694
2-(2-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-5-methyl-N-piperazin-1-ylimidazole-4-carboxamide
CID 10173715
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide
CID 24759220
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid
CID 16667170

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide (CID 168854637) is 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide is [2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#CCCC#N)cc3)c2C)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H].
What is the InChIKey of 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide?
The InChIKey is MNKFEQQXRFZLBH-DBVREXLBSA-N. The full InChI is InChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-25(22-11-8-20(27)17-23(22)28)33(18)21-9-6-19(7-10-21)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)/i13D2,14D2,15D2,16D2.
What are the key properties of 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide?
1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide has a molecular weight of 564.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyanobut-1-ynyl)phenyl]-2-(2,4-dichlorophenyl)-5-methyl-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)imidazole-4-carboxamide is sourced from PubChem (CID 168854637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).