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

C27H29N5O4S — CID 5086812

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

N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 5086812) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 5086812
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)c1
• InChI: InChI=1S/C27H29N5O4S/c1-36-19-11-7-10-18(14-19)29-24(34)16-37-27-31-21-13-6-5-12-20(21)25-30-22(26(35)32(25)27)15-23(33)28-17-8-3-2-4-9-17/h5-7,10-14,17,22H,2-4,8-9,15-16H2,1H3,(H,28,33)(H,29,34)
• InChIKey: BXCKNBOCILPBFO-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 5086812) is N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-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-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)c1.

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

The InChIKey is BXCKNBOCILPBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-36-19-11-7-10-18(14-19)29-24(34)16-37-27-31-21-13-6-5-12-20(21)25-30-22(26(35)32(25)27)15-23(33)28-17-8-3-2-4-9-17/h5-7,10-14,17,22H,2-4,8-9,15-16H2,1H3,(H,28,33)(H,29,34).

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

N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 519.63 g/mol, XLogP of 3.86, 7 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-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 5086812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).