2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine

C19H27NO3S — CID 136571886

IUPAC2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine
SMILESO=S1(=O)CC2(CCC(NC(c3ccccc3)C3CCCO3)CC2)C1
InChIInChI=1S/C19H27NO3S/c21-24(22)13-19(14-24)10-8-16(9-11-19)20-18(17-7-4-12-23-17)15-5-2-1-3-6-15/h1-3,5-6,16-18,20H,4,7-14H2
InChIKeyHJSHQUZSIXWDTP-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.85
Rot. Bonds4

About 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine

2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine (PubChem CID 136571886) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine.

Molecular Properties

Compound Name2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine
PubChem CID136571886
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine
SMILESO=S1(=O)CC2(CCC(NC(c3ccccc3)C3CCCO3)CC2)C1
InChIInChI=1S/C19H27NO3S/c21-24(22)13-19(14-24)10-8-16(9-11-19)20-18(17-7-4-12-23-17)15-5-2-1-3-6-15/h1-3,5-6,16-18,20H,4,7-14H2
InChIKeyHJSHQUZSIXWDTP-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine?
The IUPAC name of 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine (CID 136571886) is 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine.
What is the SMILES notation for 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine?
The canonical SMILES for 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine is O=S1(=O)CC2(CCC(NC(c3ccccc3)C3CCCO3)CC2)C1.
What is the InChIKey of 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine?
The InChIKey is HJSHQUZSIXWDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c21-24(22)13-19(14-24)10-8-16(9-11-19)20-18(17-7-4-12-23-17)15-5-2-1-3-6-15/h1-3,5-6,16-18,20H,4,7-14H2.
What are the key properties of 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine?
2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine has a molecular weight of 349.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-N-[oxolan-2-yl(phenyl)methyl]-2λ6-thiaspiro[3.5]nonan-7-amine is sourced from PubChem (CID 136571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).