N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine

C13H22N2OS — CID 55069141

IUPACN-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine
SMILESCCNCc1occc1CN1CCCSCC1
InChIInChI=1S/C13H22N2OS/c1-2-14-10-13-12(4-7-16-13)11-15-5-3-8-17-9-6-15/h4,7,14H,2-3,5-6,8-11H2,1H3
InChIKeyPUHQIQDKSCGAJP-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.33
Rot. Bonds5

About N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine

N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine (PubChem CID 55069141) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine
PubChem CID55069141
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine
SMILESCCNCc1occc1CN1CCCSCC1
InChIInChI=1S/C13H22N2OS/c1-2-14-10-13-12(4-7-16-13)11-15-5-3-8-17-9-6-15/h4,7,14H,2-3,5-6,8-11H2,1H3
InChIKeyPUHQIQDKSCGAJP-UHFFFAOYSA-N
XLogP2.33
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-(piperidin-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
CID 62424704
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)furan-2-yl]methyl]ethanamine
CID 62425183
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 107456302
N-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)furan-2-yl]methyl]ethanamine
CID 64579842
N-[[3-[(2,2,6-trimethylmorpholin-4-yl)methyl]furan-2-yl]methyl]ethanamine
CID 55072759
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62413635
3-(thiomorpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153219
N-[[3-[(4-propylpiperazin-1-yl)methyl]furan-2-yl]methyl]propan-2-amine
CID 62423440
N-[[3-(morpholin-4-ylmethyl)furan-2-yl]methyl]propan-2-amine
CID 62437907
N-[[3-(2-methylpropyl)furan-2-yl]methyl]ethanamine
CID 106887200
N-[[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)furan-3-yl]methyl]ethanamine
CID 62424247
N-[[2-(azocan-1-ylmethyl)furan-3-yl]methyl]-2-methylpropan-1-amine
CID 62417686

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine (CID 55069141) is N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine is CCNCc1occc1CN1CCCSCC1.
What is the InChIKey of N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine?
The InChIKey is PUHQIQDKSCGAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-14-10-13-12(4-7-16-13)11-15-5-3-8-17-9-6-15/h4,7,14H,2-3,5-6,8-11H2,1H3.
What are the key properties of N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine?
N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine has a molecular weight of 254.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 55069141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).