2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide

C30H30ClN7O2S — CID 43820359

About 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide

2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide (PubChem CID 43820359) has the molecular formula C30H30ClN7O2S and a molecular weight of 588.14 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide
• PubChem CID: 43820359
• Molecular Formula: C30H30ClN7O2S
• Molecular Weight: 588.14 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide
• SMILES: CCC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C30H30ClN7O2S/c1-4-26(30(40)32-22-13-15-23(16-14-22)36(2)3)37(29(39)18-38-27-8-6-5-7-24(27)34-35-38)17-28-33-25(19-41-28)20-9-11-21(31)12-10-20/h5-16,19,26H,4,17-18H2,1-3H3,(H,32,40)
• InChIKey: AKAINCPBDAJVTB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide (CID 43820359) is 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide is CCC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide?

The InChIKey is AKAINCPBDAJVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O2S/c1-4-26(30(40)32-22-13-15-23(16-14-22)36(2)3)37(29(39)18-38-27-8-6-5-7-24(27)34-35-38)17-28-33-25(19-41-28)20-9-11-21(31)12-10-20/h5-16,19,26H,4,17-18H2,1-3H3,(H,32,40).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide has a molecular weight of 588.14 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide is sourced from PubChem (CID 43820359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).