N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine

C17H30N2OS — CID 107456286

IUPACN-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN2CCSC(C)(C)CC2)oc1C
InChIInChI=1S/C17H30N2OS/c1-5-7-18-12-15-11-16(20-14(15)2)13-19-8-6-17(3,4)21-10-9-19/h11,18H,5-10,12-13H2,1-4H3
InChIKeyVLXHNKLVQLBOOO-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.81
Rot. Bonds6

About N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine

N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine (PubChem CID 107456286) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
PubChem CID107456286
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC NameN-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN2CCSC(C)(C)CC2)oc1C
InChIInChI=1S/C17H30N2OS/c1-5-7-18-12-15-11-16(20-14(15)2)13-19-8-6-17(3,4)21-10-9-19/h11,18H,5-10,12-13H2,1-4H3
InChIKeyVLXHNKLVQLBOOO-UHFFFAOYSA-N
XLogP3.81
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.81
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]-2-methylfuran-3-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 63159756
N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 107456266
N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 107456153
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 107456302
1-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62930821
N-methyl-1-[2-methyl-5-(thiomorpholin-4-ylmethyl)furan-3-yl]methanamine
CID 62418078
N-[[2-methyl-5-(thiomorpholin-4-ylmethyl)furan-3-yl]methyl]propan-2-amine
CID 62418259
N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62431812
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide
CID 107458810
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
N-[[5-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62887839
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62417631

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine (CID 107456286) is N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine is CCCNCc1cc(CN2CCSC(C)(C)CC2)oc1C.
What is the InChIKey of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine?
The InChIKey is VLXHNKLVQLBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-5-7-18-12-15-11-16(20-14(15)2)13-19-8-6-17(3,4)21-10-9-19/h11,18H,5-10,12-13H2,1-4H3.
What are the key properties of N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine?
N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine has a molecular weight of 310.51 g/mol, XLogP of 3.81, 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]-2-methylfuran-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107456286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).