2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C32H39N5OS — CID 71451352

About 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 71451352) has the molecular formula C32H39N5OS and a molecular weight of 541.77 g/mol. Its IUPAC name is 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 71451352
• Molecular Formula: C32H39N5OS
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.29
• IUPAC Name: 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C32H39N5OS/c1-2-37(22-30(38)36-32-35-29(23-39-32)24-14-6-5-7-15-24)21-13-4-3-12-20-33-31-25-16-8-10-18-27(25)34-28-19-11-9-17-26(28)31/h5-8,10,14-16,18,23H,2-4,9,11-13,17,19-22H2,1H3,(H,33,34)(H,35,36,38)
• InChIKey: JTEVTVVXIIHVBV-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 71451352) is 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The InChIKey is JTEVTVVXIIHVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5OS/c1-2-37(22-30(38)36-32-35-29(23-39-32)24-14-6-5-7-15-24)21-13-4-3-12-20-33-31-25-16-8-10-18-27(25)34-28-19-11-9-17-26(28)31/h5-8,10,14-16,18,23H,2-4,9,11-13,17,19-22H2,1H3,(H,33,34)(H,35,36,38).

What are the key properties of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 541.77 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 71451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).