N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C29H28N6O3S — CID 4247425

About N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 4247425) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 4247425
• Molecular Formula: C29H28N6O3S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C29H28N6O3S/c1-34(2)21-14-12-20(13-15-21)31-26(37)18-39-29-33-23-11-7-6-10-22(23)27-32-24(28(38)35(27)29)16-25(36)30-17-19-8-4-3-5-9-19/h3-15,24H,16-18H2,1-2H3,(H,30,36)(H,31,37)
• InChIKey: KXRUYZUYXYJQFC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 106.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 4247425) is N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The InChIKey is KXRUYZUYXYJQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-34(2)21-14-12-20(13-15-21)31-26(37)18-39-29-33-23-11-7-6-10-22(23)27-32-24(28(38)35(27)29)16-25(36)30-17-19-8-4-3-5-9-19/h3-15,24H,16-18H2,1-2H3,(H,30,36)(H,31,37).

What are the key properties of N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 540.65 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 4247425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).