4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide

C11H22N2O2S — CID 115100681

IUPAC4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCCNCC2)CC1
InChIInChI=1S/C11H22N2O2S/c14-16(15)8-2-11(3-9-16)10-13-6-1-4-12-5-7-13/h11-12H,1-10H2
InChIKeyGOYDZQFDARSHFB-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.11
Rot. Bonds2

About 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide

4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide (PubChem CID 115100681) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide
PubChem CID115100681
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCCNCC2)CC1
InChIInChI=1S/C11H22N2O2S/c14-16(15)8-2-11(3-9-16)10-13-6-1-4-12-5-7-13/h11-12H,1-10H2
InChIKeyGOYDZQFDARSHFB-UHFFFAOYSA-N
XLogP0.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
CID 131900132
1-(cyclohexylmethyl)piperazine;hydrobromide
CID 71323423
1-(cyclohexylmethyl)piperazine;piperazine
CID 66986907
2-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
CID 81040405
2-(piperazin-1-ylmethyl)thiane 1,1-dioxide
CID 104519129
1,4-bis(piperidin-4-ylmethyl)piperazine
CID 18770387
3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide
CID 117269273
1,4-bis(piperidin-4-ylmethyl)piperazine;tetrahydrochloride
CID 18770386
1-ethylimino-4-(piperidin-4-ylmethyl)-1,4-thiazinane 1-oxide
CID 165137094
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167
5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
CID 120857963
1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-amine
CID 62133246

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide (CID 115100681) is 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide is O=S1(=O)CCC(CN2CCCNCC2)CC1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide?
The InChIKey is GOYDZQFDARSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c14-16(15)8-2-11(3-9-16)10-13-6-1-4-12-5-7-13/h11-12H,1-10H2.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide?
4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide has a molecular weight of 246.38 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide is sourced from PubChem (CID 115100681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).