[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate

C25H28N2O5S — CID 3777695

IUPAC[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)N1CCC2(CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1)c1ccccc1
InChIInChI=1S/C25H28N2O5S/c1-17(28)20-8-9-21(33-20)23(30)26-13-10-25(11-14-26)12-15-27(16-25)24(31)22(32-18(2)29)19-6-4-3-5-7-19/h3-9,22H,10-16H2,1-2H3
InChIKeyFNMNAFZQDFNYGO-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.71
Rot. Bonds5

About [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate

[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 3777695) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID3777695
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)N1CCC2(CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1)c1ccccc1
InChIInChI=1S/C25H28N2O5S/c1-17(28)20-8-9-21(33-20)23(30)26-13-10-25(11-14-26)12-15-27(16-25)24(31)22(32-18(2)29)19-6-4-3-5-7-19/h3-9,22H,10-16H2,1-2H3
InChIKeyFNMNAFZQDFNYGO-UHFFFAOYSA-N
XLogP3.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate (CID 3777695) is [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)N1CCC2(CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1)c1ccccc1.
What is the InChIKey of [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is FNMNAFZQDFNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17(28)20-8-9-21(33-20)23(30)26-13-10-25(11-14-26)12-15-27(16-25)24(31)22(32-18(2)29)19-6-4-3-5-7-19/h3-9,22H,10-16H2,1-2H3.
What are the key properties of [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate?
[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 468.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 3777695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).