N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine

C14H24N4S — CID 107459537

IUPACN-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCSC(C)(C)CC2)nn1
InChIInChI=1S/C14H24N4S/c1-4-15-11-12-5-6-13(17-16-12)18-8-7-14(2,3)19-10-9-18/h5-6,15H,4,7-11H2,1-3H3
InChIKeyZILODSCAEAHUII-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.31
Rot. Bonds4

About N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine

N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine (PubChem CID 107459537) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
PubChem CID107459537
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC NameN-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCSC(C)(C)CC2)nn1
InChIInChI=1S/C14H24N4S/c1-4-15-11-12-5-6-13(17-16-12)18-8-7-14(2,3)19-10-9-18/h5-6,15H,4,7-11H2,1-3H3
InChIKeyZILODSCAEAHUII-UHFFFAOYSA-N
XLogP2.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]methyl]ethanamine
CID 62279640
N-[[6-(3,3,4-trimethylpiperazin-1-yl)pyridazin-3-yl]methyl]ethanamine
CID 63621118
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 107460427
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
N-[[6-(4,4-diethylpiperidin-1-yl)pyridazin-3-yl]methyl]propan-1-amine
CID 63160096
N-[[6-(3,6-dihydro-2H-pyridin-1-yl)pyridazin-3-yl]methyl]ethanamine
CID 114412594
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 107459593
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
N-[[6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridazin-3-yl]methyl]ethanamine
CID 79170376
N-[[6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridazin-3-yl]methyl]ethanamine
CID 114412750
N-[(6-pyrrolidin-1-ylpyridazin-3-yl)methyl]propan-1-amine
CID 62285405
N-[[6-(2,2,6-trimethylmorpholin-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 62294833

Frequently Asked Questions

What is the IUPAC name of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine (CID 107459537) is N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine is CCNCc1ccc(N2CCSC(C)(C)CC2)nn1.
What is the InChIKey of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine?
The InChIKey is ZILODSCAEAHUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-4-15-11-12-5-6-13(17-16-12)18-8-7-14(2,3)19-10-9-18/h5-6,15H,4,7-11H2,1-3H3.
What are the key properties of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine?
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine has a molecular weight of 280.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine is sourced from PubChem (CID 107459537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).