2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C28H31N5O4S — CID 98354843

About 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 98354843) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 98354843
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)NC4CCCCC4)N3C2=O)cc1
• InChI: InChI=1S/C28H31N5O4S/c1-37-20-13-11-18(12-14-20)16-29-24(34)15-23-27(36)33-26(31-23)21-9-5-6-10-22(21)32-28(33)38-17-25(35)30-19-7-3-2-4-8-19/h5-6,9-14,19,23H,2-4,7-8,15-17H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1
• InChIKey: OBVOEZVTNDZTMO-HSZRJFAPSA-N
• XLogP: 3.54
• 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	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 98354843) is 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)NC4CCCCC4)N3C2=O)cc1.

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

The InChIKey is OBVOEZVTNDZTMO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-37-20-13-11-18(12-14-20)16-29-24(34)15-23-27(36)33-26(31-23)21-9-5-6-10-22(21)32-28(33)38-17-25(35)30-19-7-3-2-4-8-19/h5-6,9-14,19,23H,2-4,7-8,15-17H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1.

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

2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 533.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 98354843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).