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

C13H27N3O2S — CID 115101136

IUPAC7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide
SMILESCN1CCC(CN2CCNCC(C)(C)S2(=O)=O)CC1
InChIInChI=1S/C13H27N3O2S/c1-13(2)11-14-6-9-16(19(13,17)18)10-12-4-7-15(3)8-5-12/h12,14H,4-11H2,1-3H3
InChIKeyUGVGCPXEDZPGKV-UHFFFAOYSA-N
MW289.44 g/mol
LogP0.34
Rot. Bonds2

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

7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115101136) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115101136
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide
SMILESCN1CCC(CN2CCNCC(C)(C)S2(=O)=O)CC1
InChIInChI=1S/C13H27N3O2S/c1-13(2)11-14-6-9-16(19(13,17)18)10-12-4-7-15(3)8-5-12/h12,14H,4-11H2,1-3H3
InChIKeyUGVGCPXEDZPGKV-UHFFFAOYSA-N
XLogP0.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

7,7-dimethyl-2-(piperidin-4-ylmethyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101135
2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 115101151
7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101155
1-(2,2-dimethylpiperazin-1-yl)-3-(1-methylpiperidin-4-yl)propan-1-one
CID 115273158
2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 115100852
1-[[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]methyl]piperazine
CID 167091333
(3R)-3,6-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 167399026
ethane;6-[(1-methylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.4]octane
CID 171641866
2-methyl-7-[(1-methylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonane
CID 167091118
1-[(1-methylazetidin-3-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 169319865
5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
CID 120857963
6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 115100520

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide (CID 115101136) is 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide is CN1CCC(CN2CCNCC(C)(C)S2(=O)=O)CC1.
What is the InChIKey of 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is UGVGCPXEDZPGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-13(2)11-14-6-9-16(19(13,17)18)10-12-4-7-15(3)8-5-12/h12,14H,4-11H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide?
7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 289.44 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).