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

C26H32Cl2N6OS — CID 156849773

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

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide (PubChem CID 156849773) has the molecular formula C26H32Cl2N6OS and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide
• PubChem CID: 156849773
• Molecular Formula: C26H32Cl2N6OS
• Molecular Weight: 547.56 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide
• SMILES: CC(C)Cc1sc(N(CCC(=O)NCCN=C(N)N)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H32Cl2N6OS/c1-17(2)14-22-24(19-8-9-20(27)21(28)15-19)33-26(36-22)34(16-18-6-4-3-5-7-18)13-10-23(35)31-11-12-32-25(29)30/h3-9,15,17H,10-14,16H2,1-2H3,(H,31,35)(H4,29,30,32)
• InChIKey: QZAHXHWSMNNGEC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide (CID 156849773) is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide.

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

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

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

The InChIKey is QZAHXHWSMNNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6OS/c1-17(2)14-22-24(19-8-9-20(27)21(28)15-19)33-26(36-22)34(16-18-6-4-3-5-7-18)13-10-23(35)31-11-12-32-25(29)30/h3-9,15,17H,10-14,16H2,1-2H3,(H,31,35)(H4,29,30,32).

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

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide has a molecular weight of 547.56 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-[2-(diaminomethylideneamino)ethyl]propanamide is sourced from PubChem (CID 156849773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).