N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide

C29H30N4O2S — CID 43821002

About N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide

N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide (PubChem CID 43821002) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
• PubChem CID: 43821002
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
• SMILES: CC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c1-21(29(35)30-24-14-16-25(17-15-24)32(2)3)33(28(34)18-22-10-6-4-7-11-22)19-27-31-26(20-36-27)23-12-8-5-9-13-23/h4-17,20-21H,18-19H2,1-3H3,(H,30,35)
• InChIKey: DVNYVUHAJQCLAM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide (CID 43821002) is N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide is CC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cc1ccccc1.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide?

The InChIKey is DVNYVUHAJQCLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-21(29(35)30-24-14-16-25(17-15-24)32(2)3)33(28(34)18-22-10-6-4-7-11-22)19-27-31-26(20-36-27)23-12-8-5-9-13-23/h4-17,20-21H,18-19H2,1-3H3,(H,30,35).

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

N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide has a molecular weight of 498.65 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide is sourced from PubChem (CID 43821002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).