3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid

C26H33N5O3S — CID 167114197

About 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid

3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid (PubChem CID 167114197) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid
• PubChem CID: 167114197
• Molecular Formula: C26H33N5O3S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.23
• IUPAC Name: 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid
• SMILES: Cc1cc(C)c(SNC(Cc2cnn(CCCc3ccc4c(n3)NCCC4)c2)C(=O)OO)c(C)c1
• InChI: InChI=1S/C26H33N5O3S/c1-17-12-18(2)24(19(3)13-17)35-30-23(26(32)34-33)14-20-15-28-31(16-20)11-5-7-22-9-8-21-6-4-10-27-25(21)29-22/h8-9,12-13,15-16,23,30,33H,4-7,10-11,14H2,1-3H3,(H,27,29)
• InChIKey: ZUXBUNUUCRYKDJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid?

The IUPAC name of 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid (CID 167114197) is 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid.

What is the SMILES notation for 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid?

The canonical SMILES for 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid is Cc1cc(C)c(SNC(Cc2cnn(CCCc3ccc4c(n3)NCCC4)c2)C(=O)OO)c(C)c1.

What is the InChIKey of 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid?

The InChIKey is ZUXBUNUUCRYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-17-12-18(2)24(19(3)13-17)35-30-23(26(32)34-33)14-20-15-28-31(16-20)11-5-7-22-9-8-21-6-4-10-27-25(21)29-22/h8-9,12-13,15-16,23,30,33H,4-7,10-11,14H2,1-3H3,(H,27,29).

What are the key properties of 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid?

3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid has a molecular weight of 495.65 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-4-yl]-2-[(2,4,6-trimethylphenyl)sulfanylamino]propaneperoxoic acid is sourced from PubChem (CID 167114197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).