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

C31H32ClN7O2S — CID 43820362

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

2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide (PubChem CID 43820362) has the molecular formula C31H32ClN7O2S and a molecular weight of 602.16 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]-2-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
• PubChem CID: 43820362
• Molecular Formula: C31H32ClN7O2S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.20
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
• SMILES: CCC(C)(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C31H32ClN7O2S/c1-5-31(2,30(41)33-23-14-16-24(17-15-23)37(3)4)38(29(40)19-39-27-9-7-6-8-25(27)35-36-39)18-28-34-26(20-42-28)21-10-12-22(32)13-11-21/h6-17,20H,5,18-19H2,1-4H3,(H,33,41)
• InChIKey: MKTRUEOQKGQAAU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	6.11
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]-2-methylbutanamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide (CID 43820362) is 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide.

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]-2-methylbutanamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide is CCC(C)(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]-2-methylbutanamide?

The InChIKey is MKTRUEOQKGQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O2S/c1-5-31(2,30(41)33-23-14-16-24(17-15-23)37(3)4)38(29(40)19-39-27-9-7-6-8-25(27)35-36-39)18-28-34-26(20-42-28)21-10-12-22(32)13-11-21/h6-17,20H,5,18-19H2,1-4H3,(H,33,41).

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]-2-methylbutanamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide has a molecular weight of 602.16 g/mol, XLogP of 6.11, 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]-2-methylbutanamide is sourced from PubChem (CID 43820362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).