5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile

C15H22N2OS — CID 82760308

IUPAC5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCCC1(CC)CC(NCc2cc(C#N)cs2)CCO1
InChIInChI=1S/C15H22N2OS/c1-3-15(4-2)8-13(5-6-18-15)17-10-14-7-12(9-16)11-19-14/h7,11,13,17H,3-6,8,10H2,1-2H3
InChIKeyDJRJIIMHVBOYHL-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.45
Rot. Bonds5

About 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile

5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 82760308) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile
PubChem CID82760308
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCCC1(CC)CC(NCc2cc(C#N)cs2)CCO1
InChIInChI=1S/C15H22N2OS/c1-3-15(4-2)8-13(5-6-18-15)17-10-14-7-12(9-16)11-19-14/h7,11,13,17H,3-6,8,10H2,1-2H3
InChIKeyDJRJIIMHVBOYHL-UHFFFAOYSA-N
XLogP3.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(oxan-4-ylamino)methyl]thiophene-3-carbonitrile
CID 79553461
5-[[(4-propylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79553308
5-[[(3-methylcyclopentyl)amino]methyl]thiophene-3-carbonitrile
CID 114543819
5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79553787
2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine
CID 103868574
5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79545724
5-[[(2-ethylsulfanylcyclopentyl)amino]methyl]thiophene-3-carbonitrile
CID 114121508
5-[(1-cyclobutylethylamino)methyl]thiophene-3-carbonitrile
CID 115768375
2,2-diethyl-N-(2,2,2-trifluoroethyl)oxan-4-amine
CID 83033348
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-diethyloxan-4-amine
CID 102615898
5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile
CID 113394650
2-[1-[[(2,2-diethyloxan-4-yl)amino]methyl]cyclopropyl]acetonitrile
CID 83033259

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile (CID 82760308) is 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile is CCC1(CC)CC(NCc2cc(C#N)cs2)CCO1.
What is the InChIKey of 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is DJRJIIMHVBOYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-15(4-2)8-13(5-6-18-15)17-10-14-7-12(9-16)11-19-14/h7,11,13,17H,3-6,8,10H2,1-2H3.
What are the key properties of 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile?
5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 278.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,2-diethyloxan-4-yl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 82760308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).