2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile

C14H15N3OS — CID 82057793

IUPAC2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile
SMILESCCCc1nc(-c2ccc(OCC#N)c(N)c2)cs1
InChIInChI=1S/C14H15N3OS/c1-2-3-14-17-12(9-19-14)10-4-5-13(11(16)8-10)18-7-6-15/h4-5,8-9H,2-3,7,16H2,1H3
InChIKeyHAAUDOQFSQOULG-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile

2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile (PubChem CID 82057793) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile
PubChem CID82057793
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile
SMILESCCCc1nc(-c2ccc(OCC#N)c(N)c2)cs1
InChIInChI=1S/C14H15N3OS/c1-2-3-14-17-12(9-19-14)10-4-5-13(11(16)8-10)18-7-6-15/h4-5,8-9H,2-3,7,16H2,1H3
InChIKeyHAAUDOQFSQOULG-UHFFFAOYSA-N
XLogP3.25
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile (CID 82057793) is 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile is CCCc1nc(-c2ccc(OCC#N)c(N)c2)cs1.
What is the InChIKey of 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile?
The InChIKey is HAAUDOQFSQOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-3-14-17-12(9-19-14)10-4-5-13(11(16)8-10)18-7-6-15/h4-5,8-9H,2-3,7,16H2,1H3.
What are the key properties of 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile?
2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile has a molecular weight of 273.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile is sourced from PubChem (CID 82057793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).