2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide

C13H27N3O2S — CID 115100852

IUPAC2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1CCC(CN2CCNCC(C)S2(=O)=O)CC1
InChIInChI=1S/C13H27N3O2S/c1-3-15-7-4-13(5-8-15)11-16-9-6-14-10-12(2)19(16,17)18/h12-14H,3-11H2,1-2H3
InChIKeyIBUNKAMWBMSVMJ-UHFFFAOYSA-N
MW289.44 g/mol
LogP0.34
Rot. Bonds3

About 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide

2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115100852) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115100852
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1CCC(CN2CCNCC(C)S2(=O)=O)CC1
InChIInChI=1S/C13H27N3O2S/c1-3-15-7-4-13(5-8-15)11-16-9-6-14-10-12(2)19(16,17)18/h12-14H,3-11H2,1-2H3
InChIKeyIBUNKAMWBMSVMJ-UHFFFAOYSA-N
XLogP0.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide (CID 115100852) is 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide is CCN1CCC(CN2CCNCC(C)S2(=O)=O)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is IBUNKAMWBMSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-3-15-7-4-13(5-8-15)11-16-9-6-14-10-12(2)19(16,17)18/h12-14H,3-11H2,1-2H3.
What are the key properties of 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide?
2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 289.44 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115100852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).