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

C28H31N5O3S — CID 5086813

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

N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 5086813) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 5086813
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)cc1
• InChI: InChI=1S/C28H31N5O3S/c1-2-18-12-14-20(15-13-18)30-25(35)17-37-28-32-22-11-7-6-10-21(22)26-31-23(27(36)33(26)28)16-24(34)29-19-8-4-3-5-9-19/h6-7,10-15,19,23H,2-5,8-9,16-17H2,1H3,(H,29,34)(H,30,35)
• InChIKey: JOMWPYVJEYPCPJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 5086813) is N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

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

The canonical SMILES for N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)cc1.

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

The InChIKey is JOMWPYVJEYPCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-2-18-12-14-20(15-13-18)30-25(35)17-37-28-32-22-11-7-6-10-21(22)26-31-23(27(36)33(26)28)16-24(34)29-19-8-4-3-5-9-19/h6-7,10-15,19,23H,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-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 517.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 5086813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).