N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C26H29N5O4S — CID 22589544

About N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 22589544) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 22589544
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C26H29N5O4S/c1-35-15-7-14-27-23(33)17-36-26-30-20-11-6-5-10-19(20)24-29-21(25(34)31(24)26)12-13-22(32)28-16-18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3,(H,27,33)(H,28,32)
• InChIKey: MZSHONGTBUHSII-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.63
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-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 22589544) is N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

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

The canonical SMILES for N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3)C(=O)N12.

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

The InChIKey is MZSHONGTBUHSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-35-15-7-14-27-23(33)17-36-26-30-20-11-6-5-10-19(20)24-29-21(25(34)31(24)26)12-13-22(32)28-16-18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3,(H,27,33)(H,28,32).

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

N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 507.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 22589544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).