N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine

C16H28N2OS — CID 107456266

IUPACN-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(CN2CCSC(C)(C)CC2)c1
InChIInChI=1S/C16H28N2OS/c1-4-6-17-11-14-10-15(19-13-14)12-18-7-5-16(2,3)20-9-8-18/h10,13,17H,4-9,11-12H2,1-3H3
InChIKeyGGAWYZLMQOVZLG-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.50
Rot. Bonds6

About N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine

N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine (PubChem CID 107456266) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
PubChem CID107456266
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC NameN-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(CN2CCSC(C)(C)CC2)c1
InChIInChI=1S/C16H28N2OS/c1-4-6-17-11-14-10-15(19-13-14)12-18-7-5-16(2,3)20-9-8-18/h10,13,17H,4-9,11-12H2,1-3H3
InChIKeyGGAWYZLMQOVZLG-UHFFFAOYSA-N
XLogP3.50
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine with MolForge

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Related Compounds

5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine
CID 162203
N-[[2-(ethylaminomethyl)furan-3-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
CID 55073616
N-[[2-(methylaminomethyl)furan-3-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55073627
N-[[4-(aminomethyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55073675
N-[[4-(ethylaminomethyl)furan-2-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
CID 55073711
2-methyl-N-[[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]furan-3-yl]methyl]propan-2-amine
CID 55073712
2-methyl-N-[[3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]furan-2-yl]methyl]propan-1-amine
CID 55073811
N-[[4-(aminomethyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55073864
N-[[4-(methylaminomethyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 55073915
N-ethyl-N-[[2-(ethylaminomethyl)furan-3-yl]methyl]-2,2,2-trifluoroethanamine
CID 55074105
N-[[5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]furan-3-yl]methyl]propan-1-amine
CID 55074155
N-[[3-[[(4-fluorophenyl)methyl-methylamino]methyl]furan-2-yl]methyl]ethanamine
CID 62411644

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine (CID 107456266) is N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine is CCCNCc1coc(CN2CCSC(C)(C)CC2)c1.
What is the InChIKey of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
The InChIKey is GGAWYZLMQOVZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-4-6-17-11-14-10-15(19-13-14)12-18-7-5-16(2,3)20-9-8-18/h10,13,17H,4-9,11-12H2,1-3H3.
What are the key properties of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine has a molecular weight of 296.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107456266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).