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

C25H23Cl2N5O6S — CID 168854668

IUPAC4-[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
SMILES[2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#CCCO[N+](=O)[O-])cc3)c2C)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
InChIInChI=1S/C25H23Cl2N5O6S/c1-17-23(25(33)29-30-11-14-39(36,37)15-12-30)28-24(21-10-7-19(26)16-22(21)27)31(17)20-8-5-18(6-9-20)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33)/i11D2,12D2,14D2,15D2
InChIKeyAHADDPSKGFUOCH-WIOWLWTCSA-N
MW600.51 g/mol
LogP3.48
Rot. Bonds7

About 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

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 (PubChem CID 168854668) has the molecular formula C25H23Cl2N5O6S and a molecular weight of 600.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID168854668
Molecular FormulaC25H23Cl2N5O6S
Molecular Weight600.51 g/mol
Exact Mass599.12
IUPAC Name4-[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
SMILES[2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#CCCO[N+](=O)[O-])cc3)c2C)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
InChIInChI=1S/C25H23Cl2N5O6S/c1-17-23(25(33)29-30-11-14-39(36,37)15-12-30)28-24(21-10-7-19(26)16-22(21)27)31(17)20-8-5-18(6-9-20)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33)/i11D2,12D2,14D2,15D2
InChIKeyAHADDPSKGFUOCH-WIOWLWTCSA-N
XLogP3.48
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-[4-[2-(2,4-dichlorophenyl)-5-methoxy-4-(morpholin-4-ylcarbamoyl)imidazol-1-yl]phenyl]but-3-ynyl nitrate
CID 121249361
2-(2,4-dichlorophenyl)-1-[4-(3-hydroxyprop-1-ynyl)phenyl]-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 59232528
azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 121249275
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-methoxyphenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11213299
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
4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
CID 121249328
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid
CID 16667170
2-(2-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-5-methyl-N-piperazin-1-ylimidazole-4-carboxamide
CID 10173715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#CCCO[N+](=O)[O-])cc3)c2C)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is AHADDPSKGFUOCH-WIOWLWTCSA-N. The full InChI is InChI=1S/C25H23Cl2N5O6S/c1-17-23(25(33)29-30-11-14-39(36,37)15-12-30)28-24(21-10-7-19(26)16-22(21)27)31(17)20-8-5-18(6-9-20)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33)/i11D2,12D2,14D2,15D2.
What are the key properties of 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?
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 has a molecular weight of 600.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168854668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).