7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one

C15H26IN5O3S — CID 170245119

IUPAC7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC(N2CC3(CCCN(I)C3)NS2(=O)=O)CC2(CCC(=O)N2)C1
InChIInChI=1S/C15H26IN5O3S/c1-19-8-12(7-14(9-19)5-3-13(22)17-14)21-11-15(18-25(21,23)24)4-2-6-20(16)10-15/h12,18H,2-11H2,1H3,(H,17,22)
InChIKeyIYLVDKUTXCFUDZ-UHFFFAOYSA-N
MW483.38 g/mol
LogP-0.33
Rot. Bonds1

About 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one

7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 170245119) has the molecular formula C15H26IN5O3S and a molecular weight of 483.38 g/mol. Its IUPAC name is 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one
PubChem CID170245119
Molecular FormulaC15H26IN5O3S
Molecular Weight483.38 g/mol
Exact Mass483.08
IUPAC Name7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC(N2CC3(CCCN(I)C3)NS2(=O)=O)CC2(CCC(=O)N2)C1
InChIInChI=1S/C15H26IN5O3S/c1-19-8-12(7-14(9-19)5-3-13(22)17-14)21-11-15(18-25(21,23)24)4-2-6-20(16)10-15/h12,18H,2-11H2,1H3,(H,17,22)
InChIKeyIYLVDKUTXCFUDZ-UHFFFAOYSA-N
XLogP-0.33
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one (CID 170245119) is 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one is CN1CC(N2CC3(CCCN(I)C3)NS2(=O)=O)CC2(CCC(=O)N2)C1.
What is the InChIKey of 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is IYLVDKUTXCFUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26IN5O3S/c1-19-8-12(7-14(9-19)5-3-13(22)17-14)21-11-15(18-25(21,23)24)4-2-6-20(16)10-15/h12,18H,2-11H2,1H3,(H,17,22).
What are the key properties of 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one?
7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 483.38 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9-iodo-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-3-yl)-9-methyl-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 170245119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).