[5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine

C11H18N2O3S — CID 114083767

IUPAC[5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine
SMILESNCc1coc(CN2CCCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H18N2O3S/c12-7-10-6-11(16-9-10)8-13-2-1-4-17(14,15)5-3-13/h6,9H,1-5,7-8,12H2
InChIKeyGQQODQVSHIEOKJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.36
Rot. Bonds3

About [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine

[5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine (PubChem CID 114083767) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine
PubChem CID114083767
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name[5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine
SMILESNCc1coc(CN2CCCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H18N2O3S/c12-7-10-6-11(16-9-10)8-13-2-1-4-17(14,15)5-3-13/h6,9H,1-5,7-8,12H2
InChIKeyGQQODQVSHIEOKJ-UHFFFAOYSA-N
XLogP0.36
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-yl]methyl]-2-methylpropan-2-amine
CID 62432892
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-carboxylic acid
CID 55053671
4-[[4-(aminomethyl)furan-2-yl]methyl]piperazin-2-one
CID 82507792
[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine
CID 62417337
[5-[(2,3-dimethylpiperidin-1-yl)methyl]furan-3-yl]methanamine
CID 62412124
5-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
CID 62267284
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 43581655
[5-[(2,2,6-trimethylmorpholin-4-yl)methyl]furan-3-yl]methanamine
CID 62434742
1-[1-[[4-(aminomethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 55128528
[5-[(3-methylmorpholin-4-yl)methyl]furan-3-yl]methanamine
CID 62422880
4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136733801
[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]methanamine
CID 106905922

Frequently Asked Questions

What is the IUPAC name of [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine?
The IUPAC name of [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine (CID 114083767) is [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine.
What is the SMILES notation for [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine?
The canonical SMILES for [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine is NCc1coc(CN2CCCS(=O)(=O)CC2)c1.
What is the InChIKey of [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine?
The InChIKey is GQQODQVSHIEOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c12-7-10-6-11(16-9-10)8-13-2-1-4-17(14,15)5-3-13/h6,9H,1-5,7-8,12H2.
What are the key properties of [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine?
[5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine has a molecular weight of 258.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]furan-3-yl]methanamine is sourced from PubChem (CID 114083767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).