8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H20N4O2S — CID 146415287

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(C)C2=O
InChIInChI=1S/C17H20N4O2S/c1-11(12-3-4-14-13(9-12)18-10-24-14)21-7-5-17(6-8-21)15(22)20(2)16(23)19-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,23)
InChIKeyNPKKOAPKFBMMAP-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.37
Rot. Bonds2

About 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146415287) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146415287
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(C)C2=O
InChIInChI=1S/C17H20N4O2S/c1-11(12-3-4-14-13(9-12)18-10-24-14)21-7-5-17(6-8-21)15(22)20(2)16(23)19-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,23)
InChIKeyNPKKOAPKFBMMAP-UHFFFAOYSA-N
XLogP2.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146415287) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(C)C2=O.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NPKKOAPKFBMMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11(12-3-4-14-13(9-12)18-10-24-14)21-7-5-17(6-8-21)15(22)20(2)16(23)19-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,23).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 344.44 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146415287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).