1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone

C20H25N5O2 — CID 166191683

IUPAC1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC12CCCCC2
InChIInChI=1S/C20H25N5O2/c1-16(26)24-14-13-23(15-20(24)9-3-2-4-10-20)19(27)17-5-7-18(8-6-17)25-12-11-21-22-25/h5-8,11-12H,2-4,9-10,13-15H2,1H3
InChIKeyTZTSNGLJZPAGBK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.27
Rot. Bonds2

About 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone

1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone (PubChem CID 166191683) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
PubChem CID166191683
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC12CCCCC2
InChIInChI=1S/C20H25N5O2/c1-16(26)24-14-13-23(15-20(24)9-3-2-4-10-20)19(27)17-5-7-18(8-6-17)25-12-11-21-22-25/h5-8,11-12H,2-4,9-10,13-15H2,1H3
InChIKeyTZTSNGLJZPAGBK-UHFFFAOYSA-N
XLogP2.27
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone (CID 166191683) is 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC12CCCCC2.
What is the InChIKey of 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The InChIKey is TZTSNGLJZPAGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-16(26)24-14-13-23(15-20(24)9-3-2-4-10-20)19(27)17-5-7-18(8-6-17)25-12-11-21-22-25/h5-8,11-12H,2-4,9-10,13-15H2,1H3.
What are the key properties of 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone is sourced from PubChem (CID 166191683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).