3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C31H35N5OS — CID 143834117

About 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 143834117) has the molecular formula C31H35N5OS and a molecular weight of 525.72 g/mol. Its IUPAC name is 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 143834117
• Molecular Formula: C31H35N5OS
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.26
• IUPAC Name: 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• SMILES: O=C(CC(NSc1ccc2ccccc2c1)c1ccccc1)N1CCn2cc(CN3CCCCC3)nc2C1
• InChI: InChI=1S/C31H35N5OS/c37-31(36-18-17-35-22-27(32-30(35)23-36)21-34-15-7-2-8-16-34)20-29(25-10-3-1-4-11-25)33-38-28-14-13-24-9-5-6-12-26(24)19-28/h1,3-6,9-14,19,22,29,33H,2,7-8,15-18,20-21,23H2
• InChIKey: KAOUPGQYTBVRFY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 143834117) is 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is O=C(CC(NSc1ccc2ccccc2c1)c1ccccc1)N1CCn2cc(CN3CCCCC3)nc2C1.

What is the InChIKey of 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The InChIKey is KAOUPGQYTBVRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5OS/c37-31(36-18-17-35-22-27(32-30(35)23-36)21-34-15-7-2-8-16-34)20-29(25-10-3-1-4-11-25)33-38-28-14-13-24-9-5-6-12-26(24)19-28/h1,3-6,9-14,19,22,29,33H,2,7-8,15-18,20-21,23H2.

What are the key properties of 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 525.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(naphthalen-2-ylsulfanylamino)-3-phenyl-1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 143834117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).