1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

C16H24N2O2S — CID 118743509

IUPAC1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCCC2(CN(Cc3ccc(C)s3)CCO2)C1
InChIInChI=1S/C16H24N2O2S/c1-13-4-5-15(21-13)10-17-8-9-20-16(11-17)6-3-7-18(12-16)14(2)19/h4-5H,3,6-12H2,1-2H3
InChIKeyMVQXIOZBPGOXFZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.27
Rot. Bonds2

About 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (PubChem CID 118743509) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
PubChem CID118743509
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCCC2(CN(Cc3ccc(C)s3)CCO2)C1
InChIInChI=1S/C16H24N2O2S/c1-13-4-5-15(21-13)10-17-8-9-20-16(11-17)6-3-7-18(12-16)14(2)19/h4-5H,3,6-12H2,1-2H3
InChIKeyMVQXIOZBPGOXFZ-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The IUPAC name of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (CID 118743509) is 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The canonical SMILES for 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is CC(=O)N1CCCC2(CN(Cc3ccc(C)s3)CCO2)C1.
What is the InChIKey of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The InChIKey is MVQXIOZBPGOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13-4-5-15(21-13)10-17-8-9-20-16(11-17)6-3-7-18(12-16)14(2)19/h4-5H,3,6-12H2,1-2H3.
What are the key properties of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone has a molecular weight of 308.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is sourced from PubChem (CID 118743509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).