N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide

C25H30Cl2N4OS2 — CID 156850000

About N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide

N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide (PubChem CID 156850000) has the molecular formula C25H30Cl2N4OS2 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
• PubChem CID: 156850000
• Molecular Formula: C25H30Cl2N4OS2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
• SMILES: CC(C)Cc1sc(N(CCC(=O)NSCCN)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H30Cl2N4OS2/c1-17(2)14-22-24(19-8-9-20(26)21(27)15-19)29-25(34-22)31(16-18-6-4-3-5-7-18)12-10-23(32)30-33-13-11-28/h3-9,15,17H,10-14,16,28H2,1-2H3,(H,30,32)
• InChIKey: BFDGGPDFHGRHIK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

The IUPAC name of N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide (CID 156850000) is N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide.

What is the SMILES notation for N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

The canonical SMILES for N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide is CC(C)Cc1sc(N(CCC(=O)NSCCN)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

The InChIKey is BFDGGPDFHGRHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4OS2/c1-17(2)14-22-24(19-8-9-20(26)21(27)15-19)29-25(34-22)31(16-18-6-4-3-5-7-18)12-10-23(32)30-33-13-11-28/h3-9,15,17H,10-14,16,28H2,1-2H3,(H,30,32).

What are the key properties of N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide has a molecular weight of 537.58 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide is sourced from PubChem (CID 156850000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).