1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone

C13H17NO3S — CID 131122689

IUPAC1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCC2(C1)OCCO2
InChIInChI=1S/C13H17NO3S/c1-2-10-3-8-18-11(10)12(15)14-5-4-13(9-14)16-6-7-17-13/h3,8H,2,4-7,9H2,1H3
InChIKeyJQIAWIXXJPZOJV-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.90
Rot. Bonds2

About 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone

1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone (PubChem CID 131122689) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone
PubChem CID131122689
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCC2(C1)OCCO2
InChIInChI=1S/C13H17NO3S/c1-2-10-3-8-18-11(10)12(15)14-5-4-13(9-14)16-6-7-17-13/h3,8H,2,4-7,9H2,1H3
InChIKeyJQIAWIXXJPZOJV-UHFFFAOYSA-N
XLogP1.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone?
The IUPAC name of 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone (CID 131122689) is 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone.
What is the SMILES notation for 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone?
The canonical SMILES for 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone is CCc1ccsc1C(=O)N1CCC2(C1)OCCO2.
What is the InChIKey of 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone?
The InChIKey is JQIAWIXXJPZOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-10-3-8-18-11(10)12(15)14-5-4-13(9-14)16-6-7-17-13/h3,8H,2,4-7,9H2,1H3.
What are the key properties of 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone?
1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone has a molecular weight of 267.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7-azaspiro[4.4]nonan-7-yl-(3-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 131122689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).