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

C26H29N5O4S — CID 46369665

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

N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 46369665) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 46369665
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OCC)cc3)N2C1=O
• InChI: InChI=1S/C26H29N5O4S/c1-3-5-14-27-22(32)15-21-25(34)31-24(29-21)19-8-6-7-9-20(19)30-26(31)36-16-23(33)28-17-10-12-18(13-11-17)35-4-2/h6-13,21H,3-5,14-16H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: WGKTTYDEYZBZJX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The IUPAC name of N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 46369665) is N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

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

The canonical SMILES for N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OCC)cc3)N2C1=O.

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

The InChIKey is WGKTTYDEYZBZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-3-5-14-27-22(32)15-21-25(34)31-24(29-21)19-8-6-7-9-20(19)30-26(31)36-16-23(33)28-17-10-12-18(13-11-17)35-4-2/h6-13,21H,3-5,14-16H2,1-2H3,(H,27,32)(H,28,33).

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

N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 507.62 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 46369665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).