2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C17H28N4OS — CID 70776981

IUPAC2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(Cc3snnc3C)C2)CCC1=O
InChIInChI=1S/C17H28N4OS/c1-3-4-10-21-13-17(8-6-16(21)22)7-5-9-20(12-17)11-15-14(2)18-19-23-15/h3-13H2,1-2H3
InChIKeyMTLOJQISXHLPSP-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.85
Rot. Bonds5

About 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70776981) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70776981
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(Cc3snnc3C)C2)CCC1=O
InChIInChI=1S/C17H28N4OS/c1-3-4-10-21-13-17(8-6-16(21)22)7-5-9-20(12-17)11-15-14(2)18-19-23-15/h3-13H2,1-2H3
InChIKeyMTLOJQISXHLPSP-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70776981) is 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is CCCCN1CC2(CCCN(Cc3snnc3C)C2)CCC1=O.
What is the InChIKey of 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is MTLOJQISXHLPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-3-4-10-21-13-17(8-6-16(21)22)7-5-9-20(12-17)11-15-14(2)18-19-23-15/h3-13H2,1-2H3.
What are the key properties of 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 336.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70776981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).