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

C28H31N5O4S — CID 163337342

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

N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (PubChem CID 163337342) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• PubChem CID: 163337342
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CC(=O)NC4CCCCC4)N23)cc1
• InChI: InChI=1S/C28H31N5O4S/c1-2-37-20-14-12-19(13-15-20)30-25(35)17-38-28-31-22-11-7-6-10-21(22)26-32-27(36)23(33(26)28)16-24(34)29-18-8-4-3-5-9-18/h6-7,10-15,18,23H,2-5,8-9,16-17H2,1H3,(H,29,34)(H,30,35)
• InChIKey: YVZZUUXXUYJIOE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (CID 163337342) is N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

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

The canonical SMILES for N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CC(=O)NC4CCCCC4)N23)cc1.

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

The InChIKey is YVZZUUXXUYJIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-2-37-20-14-12-19(13-15-20)30-25(35)17-38-28-31-22-11-7-6-10-21(22)26-32-27(36)23(33(26)28)16-24(34)29-18-8-4-3-5-9-18/h6-7,10-15,18,23H,2-5,8-9,16-17H2,1H3,(H,29,34)(H,30,35).

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

N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide has a molecular weight of 533.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is sourced from PubChem (CID 163337342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).