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

C27H29N5O4S — CID 22589545

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

N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 22589545) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 22589545
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O)NCc1ccccc1
• InChI: InChI=1S/C27H29N5O4S/c33-23(28-15-18-7-2-1-3-8-18)13-12-22-26(35)32-25(30-22)20-10-4-5-11-21(20)31-27(32)37-17-24(34)29-16-19-9-6-14-36-19/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,28,33)(H,29,34)
• InChIKey: GAYOXNQJIDXKKE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 22589545) is N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

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

The canonical SMILES for N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O)NCc1ccccc1.

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

The InChIKey is GAYOXNQJIDXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c33-23(28-15-18-7-2-1-3-8-18)13-12-22-26(35)32-25(30-22)20-10-4-5-11-21(20)31-27(32)37-17-24(34)29-16-19-9-6-14-36-19/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,28,33)(H,29,34).

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

N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 519.63 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[3-oxo-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 22589545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).