1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H32N4O2S — CID 26143532

About 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26143532) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26143532
• Molecular Formula: C21H32N4O2S
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.22
• IUPAC Name: 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CSC)CC2
• InChI: InChI=1S/C21H32N4O2S/c1-4-25-20(27)24(12-6-8-18-7-5-11-22-15-18)19(26)21(25)9-13-23(14-10-21)17(2)16-28-3/h5,7,11,15,17H,4,6,8-10,12-14,16H2,1-3H3/t17-/m1/s1
• InChIKey: WXCWIPHVHNOVPZ-QGZVFWFLSA-N
• XLogP: 2.88
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26143532) is 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CSC)CC2.

What is the InChIKey of 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is WXCWIPHVHNOVPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-4-25-20(27)24(12-6-8-18-7-5-11-22-15-18)19(26)21(25)9-13-23(14-10-21)17(2)16-28-3/h5,7,11,15,17H,4,6,8-10,12-14,16H2,1-3H3/t17-/m1/s1.

What are the key properties of 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 404.58 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).