2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile

C14H15N3OS — CID 63378738

IUPAC2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCc1cscn1)c1ccc(OCC#N)cc1
InChIInChI=1S/C14H15N3OS/c1-11(16-8-13-9-19-10-17-13)12-2-4-14(5-3-12)18-7-6-15/h2-5,9-11,16H,7-8H2,1H3
InChIKeyQQZWPYYRYZGYTP-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.90
Rot. Bonds6

About 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile (PubChem CID 63378738) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
PubChem CID63378738
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCc1cscn1)c1ccc(OCC#N)cc1
InChIInChI=1S/C14H15N3OS/c1-11(16-8-13-9-19-10-17-13)12-2-4-14(5-3-12)18-7-6-15/h2-5,9-11,16H,7-8H2,1H3
InChIKeyQQZWPYYRYZGYTP-UHFFFAOYSA-N
XLogP2.90
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 62049717
(1S)-1-(4-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81349492
2-[4-[1-[(5-methylpyrazin-2-yl)methylamino]ethyl]phenoxy]acetonitrile
CID 62847896
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78921782
N-(1,3-thiazol-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 47067965
1-(3,5-dimethylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78950293
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
(1R)-1-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81376055
2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
CID 61402110
2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile
CID 103913742
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile (CID 63378738) is 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile is CC(NCc1cscn1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is QQZWPYYRYZGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-11(16-8-13-9-19-10-17-13)12-2-4-14(5-3-12)18-7-6-15/h2-5,9-11,16H,7-8H2,1H3.
What are the key properties of 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 273.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 63378738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).