5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile

C12H16N2OS — CID 115922586

IUPAC5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile
SMILESCC(NC1(C)CCOC1)c1ccc(C#N)s1
InChIInChI=1S/C12H16N2OS/c1-9(11-4-3-10(7-13)16-11)14-12(2)5-6-15-8-12/h3-4,9,14H,5-6,8H2,1-2H3
InChIKeyQJHSDDNPZVOAFA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.45
Rot. Bonds3

About 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile

5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile (PubChem CID 115922586) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile
PubChem CID115922586
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile
SMILESCC(NC1(C)CCOC1)c1ccc(C#N)s1
InChIInChI=1S/C12H16N2OS/c1-9(11-4-3-10(7-13)16-11)14-12(2)5-6-15-8-12/h3-4,9,14H,5-6,8H2,1-2H3
InChIKeyQJHSDDNPZVOAFA-UHFFFAOYSA-N
XLogP2.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[(1-methylcyclobutyl)amino]ethyl]thiophene-2-carbonitrile
CID 115929677
5-propan-2-ylthiophene-2-carbonitrile
CID 59218723
5-[1-(2-hydroxyethylamino)ethyl]thiophene-2-carbonitrile
CID 115905377
N-[1-(6-chloro-3-pyridinyl)ethyl]-3-methyloxolan-3-amine
CID 115922615
5-[1-(cyclohex-2-en-1-ylamino)ethyl]thiophene-2-carbonitrile
CID 115903686
5-[1-(2-cyclopropylpropylamino)ethyl]thiophene-2-carbonitrile
CID 115903591
N-[1-(3-methoxyphenyl)ethyl]-3-methyloxolan-3-amine
CID 75497994
5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile
CID 115903739
5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile
CID 115869663
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
5-cyano-N-[(4-methyloxan-4-yl)methyl]thiophene-2-sulfonamide
CID 106269750
3-methyl-N-(1-thiophen-3-ylpropan-2-yl)oxolan-3-amine
CID 115922577

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile (CID 115922586) is 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile is CC(NC1(C)CCOC1)c1ccc(C#N)s1.
What is the InChIKey of 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile?
The InChIKey is QJHSDDNPZVOAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9(11-4-3-10(7-13)16-11)14-12(2)5-6-15-8-12/h3-4,9,14H,5-6,8H2,1-2H3.
What are the key properties of 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile?
5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methyloxolan-3-yl)amino]ethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115922586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).