1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone

C13H17NO3S — CID 1246558

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCCO3)cs1
InChIInChI=1S/C13H17NO3S/c1-10-8-11(9-18-10)12(15)14-4-2-13(3-5-14)16-6-7-17-13/h8-9H,2-7H2,1H3
InChIKeyJNFIGTDOICMQHK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.04
Rot. Bonds1

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone (PubChem CID 1246558) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone
PubChem CID1246558
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCCO3)cs1
InChIInChI=1S/C13H17NO3S/c1-10-8-11(9-18-10)12(15)14-4-2-13(3-5-14)16-6-7-17-13/h8-9H,2-7H2,1H3
InChIKeyJNFIGTDOICMQHK-UHFFFAOYSA-N
XLogP2.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-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 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone (CID 1246558) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCC3(CC2)OCCO3)cs1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone?
The InChIKey is JNFIGTDOICMQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-8-11(9-18-10)12(15)14-4-2-13(3-5-14)16-6-7-17-13/h8-9H,2-7H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone has a molecular weight of 267.35 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 1246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).