4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one

C18H27NOS — CID 14673

IUPAC4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCC2(CCCCC2)CC1)c1cccs1
InChIInChI=1S/C18H27NOS/c20-16(17-7-5-15-21-17)6-4-12-19-13-10-18(11-14-19)8-2-1-3-9-18/h5,7,15H,1-4,6,8-14H2
InChIKeyZPERBBJJOARZRB-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.76
Rot. Bonds5

About 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one

4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one (PubChem CID 14673) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one
PubChem CID14673
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCC2(CCCCC2)CC1)c1cccs1
InChIInChI=1S/C18H27NOS/c20-16(17-7-5-15-21-17)6-4-12-19-13-10-18(11-14-19)8-2-1-3-9-18/h5,7,15H,1-4,6,8-14H2
InChIKeyZPERBBJJOARZRB-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one (CID 14673) is 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one is O=C(CCCN1CCC2(CCCCC2)CC1)c1cccs1.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is ZPERBBJJOARZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c20-16(17-7-5-15-21-17)6-4-12-19-13-10-18(11-14-19)8-2-1-3-9-18/h5,7,15H,1-4,6,8-14H2.
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one?
4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 305.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 14673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).