(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate

C15H24N2O4S — CID 170264861

IUPAC(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate
SMILESO=C(CCN1CCCCC1)OC1C2CC3C1NS(=O)(=O)C3C2
InChIInChI=1S/C15H24N2O4S/c18-13(4-7-17-5-2-1-3-6-17)21-15-10-8-11-12(9-10)22(19,20)16-14(11)15/h10-12,14-16H,1-9H2
InChIKeyBALLSUNPRJCMOS-UHFFFAOYSA-N
MW328.43 g/mol
LogP0.48
Rot. Bonds4

About (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate

(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate (PubChem CID 170264861) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate
PubChem CID170264861
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate
SMILESO=C(CCN1CCCCC1)OC1C2CC3C1NS(=O)(=O)C3C2
InChIInChI=1S/C15H24N2O4S/c18-13(4-7-17-5-2-1-3-6-17)21-15-10-8-11-12(9-10)22(19,20)16-14(11)15/h10-12,14-16H,1-9H2
InChIKeyBALLSUNPRJCMOS-UHFFFAOYSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-piperidin-1-ylpropanoate
CID 170264732
2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283192
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
CID 162011263
methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate
CID 174311739
3-piperidin-1-ylpropanoyl chloride;hydrochloride
CID 87714675
8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283233
CID 101190614
CID 101190614
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-piperidin-1-ylpropanoate;hydrochloride
CID 153408941
1,6-dipyrrolidin-1-ylhexane-3,4-dione
CID 3628395
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate?
The IUPAC name of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate (CID 170264861) is (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate?
The canonical SMILES for (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate is O=C(CCN1CCCCC1)OC1C2CC3C1NS(=O)(=O)C3C2.
What is the InChIKey of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate?
The InChIKey is BALLSUNPRJCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c18-13(4-7-17-5-2-1-3-6-17)21-15-10-8-11-12(9-10)22(19,20)16-14(11)15/h10-12,14-16H,1-9H2.
What are the key properties of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate?
(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 328.43 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 170264861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).