3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide

C16H24N2O2S — CID 64944072

IUPAC3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCCNC(Cc3ccccc3)C2)C1
InChIInChI=1S/C16H24N2O2S/c19-21(20)10-7-16(13-21)18-9-4-8-17-15(12-18)11-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2
InChIKeyABHVWKORUCSKSV-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.08
Rot. Bonds3

About 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide

3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide (PubChem CID 64944072) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
PubChem CID64944072
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCCNC(Cc3ccccc3)C2)C1
InChIInChI=1S/C16H24N2O2S/c19-21(20)10-7-16(13-21)18-9-4-8-17-15(12-18)11-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2
InChIKeyABHVWKORUCSKSV-UHFFFAOYSA-N
XLogP1.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-cyclopropylpiperazine
CID 52992061
3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane
CID 64943337
3-benzyl-1-cyclooctylpiperazine
CID 64924383
3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
CID 64944268
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane
CID 64949769
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
3-benzyl-1-(3,4-dimethylcyclohexyl)piperazine
CID 64952857
3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane
CID 80725354
3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
3-benzyl-1-(2-cyclopentylethyl)-1,4-diazepane
CID 64945183
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
CID 64858991
3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
CID 65043688

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide (CID 64944072) is 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCCNC(Cc3ccccc3)C2)C1.
What is the InChIKey of 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
The InChIKey is ABHVWKORUCSKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-21(20)10-7-16(13-21)18-9-4-8-17-15(12-18)11-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2.
What are the key properties of 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide has a molecular weight of 308.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 64944072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).