N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide

C22H26Cl2N4OS — CID 89321078

About N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide

N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide (PubChem CID 89321078) has the molecular formula C22H26Cl2N4OS and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide
• PubChem CID: 89321078
• Molecular Formula: C22H26Cl2N4OS
• Molecular Weight: 465.45 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide
• SMILES: CN(CCN(C)C(=O)CCc1ccc(C2=NCCN2)cc1)Sc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H26Cl2N4OS/c1-27(14-15-28(2)30-19-5-3-4-18(23)21(19)24)20(29)11-8-16-6-9-17(10-7-16)22-25-12-13-26-22/h3-7,9-10H,8,11-15H2,1-2H3,(H,25,26)
• InChIKey: PARDSNSZFXVLFL-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?

The IUPAC name of N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide (CID 89321078) is N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide.

What is the SMILES notation for N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?

The canonical SMILES for N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide is CN(CCN(C)C(=O)CCc1ccc(C2=NCCN2)cc1)Sc1cccc(Cl)c1Cl.

What is the InChIKey of N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?

The InChIKey is PARDSNSZFXVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4OS/c1-27(14-15-28(2)30-19-5-3-4-18(23)21(19)24)20(29)11-8-16-6-9-17(10-7-16)22-25-12-13-26-22/h3-7,9-10H,8,11-15H2,1-2H3,(H,25,26).

What are the key properties of N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?

N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide has a molecular weight of 465.45 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,3-dichlorophenyl)sulfanyl-methylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide is sourced from PubChem (CID 89321078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).