1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone

C18H22N2O4S2 — CID 6622134

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone
SMILESCc1oc(-c2cccs2)nc1CSCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22N2O4S2/c1-13-14(19-17(24-13)15-3-2-10-26-15)11-25-12-16(21)20-6-4-18(5-7-20)22-8-9-23-18/h2-3,10H,4-9,11-12H2,1H3
InChIKeyVDPMDOCQIMYHKF-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.31
Rot. Bonds5

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone (PubChem CID 6622134) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone
PubChem CID6622134
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone
SMILESCc1oc(-c2cccs2)nc1CSCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22N2O4S2/c1-13-14(19-17(24-13)15-3-2-10-26-15)11-25-12-16(21)20-6-4-18(5-7-20)22-8-9-23-18/h2-3,10H,4-9,11-12H2,1H3
InChIKeyVDPMDOCQIMYHKF-UHFFFAOYSA-N
XLogP3.31
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone (CID 6622134) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone is Cc1oc(-c2cccs2)nc1CSCC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
The InChIKey is VDPMDOCQIMYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13-14(19-17(24-13)15-3-2-10-26-15)11-25-12-16(21)20-6-4-18(5-7-20)22-8-9-23-18/h2-3,10H,4-9,11-12H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 6622134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).