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

C14H25N3S2 — CID 107459872

IUPACN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C14H25N3S2/c1-4-6-15-10-12-11-18-13(16-12)17-7-5-14(2,3)19-9-8-17/h11,15H,4-10H2,1-3H3
InChIKeyYAHGUPXDESUKON-UHFFFAOYSA-N
MW299.51 g/mol
LogP3.36
Rot. Bonds5

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

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 107459872) has the molecular formula C14H25N3S2 and a molecular weight of 299.51 g/mol. Its IUPAC name is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID107459872
Molecular FormulaC14H25N3S2
Molecular Weight299.51 g/mol
Exact Mass299.15
IUPAC NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C14H25N3S2/c1-4-6-15-10-12-11-18-13(16-12)17-7-5-14(2,3)19-9-8-17/h11,15H,4-10H2,1-3H3
InChIKeyYAHGUPXDESUKON-UHFFFAOYSA-N
XLogP3.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107459866
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]methyl]butan-1-amine
CID 82514930
N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 107459734
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
N-[[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]butan-1-amine
CID 82514954
4-[4-(propylaminomethyl)-1,3-thiazol-2-yl]morpholine-2-carbonitrile
CID 79680633
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457020
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 107459735
2-methoxy-N-[[2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 107395917

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 107459872) is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(N2CCSC(C)(C)CC2)n1.
What is the InChIKey of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is YAHGUPXDESUKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S2/c1-4-6-15-10-12-11-18-13(16-12)17-7-5-14(2,3)19-9-8-17/h11,15H,4-10H2,1-3H3.
What are the key properties of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 299.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107459872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).