4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C20H26N2O5S — CID 91923804

IUPAC4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)C1(c3ccccc3)CC1)CC2
InChIInChI=1S/C20H26N2O5S/c1-27-14-13-22-17(23)15-28(25,26)20(22)9-11-21(12-10-20)18(24)19(7-8-19)16-5-3-2-4-6-16/h2-6H,7-15H2,1H3
InChIKeyNEEBCNRAEVTPSV-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.94
Rot. Bonds5

About 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923804) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923804
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)C1(c3ccccc3)CC1)CC2
InChIInChI=1S/C20H26N2O5S/c1-27-14-13-22-17(23)15-28(25,26)20(22)9-11-21(12-10-20)18(24)19(7-8-19)16-5-3-2-4-6-16/h2-6H,7-15H2,1H3
InChIKeyNEEBCNRAEVTPSV-UHFFFAOYSA-N
XLogP0.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923804) is 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is COCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)C1(c3ccccc3)CC1)CC2.
What is the InChIKey of 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is NEEBCNRAEVTPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-27-14-13-22-17(23)15-28(25,26)20(22)9-11-21(12-10-20)18(24)19(7-8-19)16-5-3-2-4-6-16/h2-6H,7-15H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 406.50 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1,1-dioxo-8-(1-phenylcyclopropanecarbonyl)-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).