8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H22N4O3S — CID 55492292

IUPAC8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCN3c4ccccc4Sc4ccccc43)CC2)N1
InChIInChI=1S/C22H22N4O3S/c27-19(25-13-10-22(11-14-25)20(28)23-21(29)24-22)9-12-26-15-5-1-3-7-17(15)30-18-8-4-2-6-16(18)26/h1-8H,9-14H2,(H2,23,24,28,29)
InChIKeyIDMZUMLVTFBLAU-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.88
Rot. Bonds3

About 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 55492292) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID55492292
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCN3c4ccccc4Sc4ccccc43)CC2)N1
InChIInChI=1S/C22H22N4O3S/c27-19(25-13-10-22(11-14-25)20(28)23-21(29)24-22)9-12-26-15-5-1-3-7-17(15)30-18-8-4-2-6-16(18)26/h1-8H,9-14H2,(H2,23,24,28,29)
InChIKeyIDMZUMLVTFBLAU-UHFFFAOYSA-N
XLogP2.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 55492292) is 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CCN3c4ccccc4Sc4ccccc43)CC2)N1.
What is the InChIKey of 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IDMZUMLVTFBLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-19(25-13-10-22(11-14-25)20(28)23-21(29)24-22)9-12-26-15-5-1-3-7-17(15)30-18-8-4-2-6-16(18)26/h1-8H,9-14H2,(H2,23,24,28,29).
What are the key properties of 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 422.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 55492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).