3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone

C16H22BrNOS — CID 79986679

IUPAC3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CCCCC3)CC2)sc1Br
InChIInChI=1S/C16H22BrNOS/c1-12-11-13(20-14(12)17)15(19)18-9-7-16(8-10-18)5-3-2-4-6-16/h11H,2-10H2,1H3
InChIKeyGSUAKDXHACNXPQ-UHFFFAOYSA-N
MW356.33 g/mol
LogP5.01
Rot. Bonds1

About 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone

3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 79986679) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID79986679
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CCCCC3)CC2)sc1Br
InChIInChI=1S/C16H22BrNOS/c1-12-11-13(20-14(12)17)15(19)18-9-7-16(8-10-18)5-3-2-4-6-16/h11H,2-10H2,1H3
InChIKeyGSUAKDXHACNXPQ-UHFFFAOYSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone (CID 79986679) is 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCC3(CCCCC3)CC2)sc1Br.
What is the InChIKey of 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is GSUAKDXHACNXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-12-11-13(20-14(12)17)15(19)18-9-7-16(8-10-18)5-3-2-4-6-16/h11H,2-10H2,1H3.
What are the key properties of 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone?
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 356.33 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 79986679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).