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

C20H20N6O2S — CID 146415372

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(c1cncnc1)C2=O
InChIInChI=1S/C20H20N6O2S/c1-13(14-2-3-17-16(8-14)23-12-29-17)25-6-4-20(5-7-25)18(27)26(19(28)24-20)15-9-21-11-22-10-15/h2-3,8-13H,4-7H2,1H3,(H,24,28)
InChIKeyBFUWZIZZVNVQHZ-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.74
Rot. Bonds3

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

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146415372) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146415372
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(c1cncnc1)C2=O
InChIInChI=1S/C20H20N6O2S/c1-13(14-2-3-17-16(8-14)23-12-29-17)25-6-4-20(5-7-25)18(27)26(19(28)24-20)15-9-21-11-22-10-15/h2-3,8-13H,4-7H2,1H3,(H,24,28)
InChIKeyBFUWZIZZVNVQHZ-UHFFFAOYSA-N
XLogP2.74
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146415372) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-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-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(c1cncnc1)C2=O.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BFUWZIZZVNVQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13(14-2-3-17-16(8-14)23-12-29-17)25-6-4-20(5-7-25)18(27)26(19(28)24-20)15-9-21-11-22-10-15/h2-3,8-13H,4-7H2,1H3,(H,24,28).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 408.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146415372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).