[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone

C28H24Cl3N7O — CID 155004431

IUPAC[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESC=Nc1c(/C(=N/C)N2CCN(C(=O)c3cccnc3)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl3N7O/c1-32-26(36-12-14-37(15-13-36)28(39)18-4-3-11-34-17-18)24-27(33-2)38(21-8-5-19(29)6-9-21)25(35-24)22-10-7-20(30)16-23(22)31/h3-11,16-17H,2,12-15H2,1H3/b32-26-
InChIKeyHQQZBBASPPKKFN-FSRJSHLRSA-N
MW580.91 g/mol
LogP6.06
Rot. Bonds5

About [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 155004431) has the molecular formula C28H24Cl3N7O and a molecular weight of 580.91 g/mol. Its IUPAC name is [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID155004431
Molecular FormulaC28H24Cl3N7O
Molecular Weight580.91 g/mol
Exact Mass579.11
IUPAC Name[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESC=Nc1c(/C(=N/C)N2CCN(C(=O)c3cccnc3)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl3N7O/c1-32-26(36-12-14-37(15-13-36)28(39)18-4-3-11-34-17-18)24-27(33-2)38(21-8-5-19(29)6-9-21)25(35-24)22-10-7-20(30)16-23(22)31/h3-11,16-17H,2,12-15H2,1H3/b32-26-
InChIKeyHQQZBBASPPKKFN-FSRJSHLRSA-N
XLogP6.06
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperidin-3-amine
CID 170181196
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-piperidin-1-ylmethanone
CID 59232546
N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
CID 154648338
(2,3-dimethylquinoxalin-6-yl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 108533154
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide
CID 154648331
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
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
3-(4-chlorophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110422121
pyridin-3-yl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496594
N-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]benzamide
CID 11583370

Frequently Asked Questions

What is the IUPAC name of [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 155004431) is [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone is C=Nc1c(/C(=N/C)N2CCN(C(=O)c3cccnc3)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is HQQZBBASPPKKFN-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H24Cl3N7O/c1-32-26(36-12-14-37(15-13-36)28(39)18-4-3-11-34-17-18)24-27(33-2)38(21-8-5-19(29)6-9-21)25(35-24)22-10-7-20(30)16-23(22)31/h3-11,16-17H,2,12-15H2,1H3/b32-26-.
What are the key properties of [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 580.91 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 155004431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).