[1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C25H35N5O5S — CID 66581126

About [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66581126) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 66581126
• Molecular Formula: C25H35N5O5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: COCCNCCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1
• InChI: InChI=1S/C25H35N5O5S/c1-34-14-9-26-8-11-28-10-4-5-19(17-28)30-24-20-6-2-3-7-22(20)36(32,33)18-21(24)23(27-30)25(31)29-12-15-35-16-13-29/h2-3,6-7,19,26H,4-5,8-18H2,1H3/t19-/m0/s1
• InChIKey: AHAJAAGFYQHYMQ-IBGZPJMESA-N
• XLogP: 1.18
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66581126) is [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COCCNCCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1.

What is the InChIKey of [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is AHAJAAGFYQHYMQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-34-14-9-26-8-11-28-10-4-5-19(17-28)30-24-20-6-2-3-7-22(20)36(32,33)18-21(24)23(27-30)25(31)29-12-15-35-16-13-29/h2-3,6-7,19,26H,4-5,8-18H2,1H3/t19-/m0/s1.

What are the key properties of [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

[1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 517.65 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66581126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).