5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile

C13H15N3OS — CID 79553629

IUPAC5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCc1noc(C)c1C(C)NCc1cc(C#N)cs1
InChIInChI=1S/C13H15N3OS/c1-8(13-9(2)16-17-10(13)3)15-6-12-4-11(5-14)7-18-12/h4,7-8,15H,6H2,1-3H3
InChIKeyCQBCZUQHOULZDX-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.08
Rot. Bonds4

About 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79553629) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID79553629
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCc1noc(C)c1C(C)NCc1cc(C#N)cs1
InChIInChI=1S/C13H15N3OS/c1-8(13-9(2)16-17-10(13)3)15-6-12-4-11(5-14)7-18-12/h4,7-8,15H,6H2,1-3H3
InChIKeyCQBCZUQHOULZDX-UHFFFAOYSA-N
XLogP3.08
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile (CID 79553629) is 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile is Cc1noc(C)c1C(C)NCc1cc(C#N)cs1.
What is the InChIKey of 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is CQBCZUQHOULZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8(13-9(2)16-17-10(13)3)15-6-12-4-11(5-14)7-18-12/h4,7-8,15H,6H2,1-3H3.
What are the key properties of 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 261.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).