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

C29H26ClN5O3S — CID 163337016

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

N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 163337016) has the molecular formula C29H26ClN5O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 163337016
• Molecular Formula: C29H26ClN5O3S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.14
• IUPAC Name: N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N21)NCc1ccccc1
• InChI: InChI=1S/C29H26ClN5O3S/c30-22-12-6-4-10-20(22)17-32-26(37)18-39-29-33-23-13-7-5-11-21(23)27-34-28(38)24(35(27)29)14-15-25(36)31-16-19-8-2-1-3-9-19/h1-13,24H,14-18H2,(H,31,36)(H,32,37)
• InChIKey: ZAUKWSWXLNARLE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 163337016) is N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

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

The canonical SMILES for N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N21)NCc1ccccc1.

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

The InChIKey is ZAUKWSWXLNARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S/c30-22-12-6-4-10-20(22)17-32-26(37)18-39-29-33-23-13-7-5-11-21(23)27-34-28(38)24(35(27)29)14-15-25(36)31-16-19-8-2-1-3-9-19/h1-13,24H,14-18H2,(H,31,36)(H,32,37).

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

N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 560.08 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 163337016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).