2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile

C15H17N3OS — CID 43721074

IUPAC2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile
SMILESCc1nc(C(C)Nc2cccc(OCC#N)c2)c(C)s1
InChIInChI=1S/C15H17N3OS/c1-10(15-11(2)20-12(3)18-15)17-13-5-4-6-14(9-13)19-8-7-16/h4-6,9-10,17H,8H2,1-3H3
InChIKeyKZOOPEKUVHCRFE-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.84
Rot. Bonds5

About 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile

2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile (PubChem CID 43721074) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile
PubChem CID43721074
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile
SMILESCc1nc(C(C)Nc2cccc(OCC#N)c2)c(C)s1
InChIInChI=1S/C15H17N3OS/c1-10(15-11(2)20-12(3)18-15)17-13-5-4-6-14(9-13)19-8-7-16/h4-6,9-10,17H,8H2,1-3H3
InChIKeyKZOOPEKUVHCRFE-UHFFFAOYSA-N
XLogP3.84
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 43100230
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
CID 43200554
2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
CID 43721240
2-[3-[1-(2-fluorophenyl)ethylamino]phenoxy]acetonitrile
CID 43721226
2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
CID 43721178
2-[3-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetonitrile
CID 104652526
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 43725374
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-propan-2-yloxyaniline
CID 43123040
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
CID 43721247

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile (CID 43721074) is 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile is Cc1nc(C(C)Nc2cccc(OCC#N)c2)c(C)s1.
What is the InChIKey of 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile?
The InChIKey is KZOOPEKUVHCRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10(15-11(2)20-12(3)18-15)17-13-5-4-6-14(9-13)19-8-7-16/h4-6,9-10,17H,8H2,1-3H3.
What are the key properties of 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile?
2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile has a molecular weight of 287.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).