4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile

C16H19N3OS — CID 71869012

IUPAC4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile
SMILESCC(C)(NCCCOc1ccc(C#N)cc1)c1nccs1
InChIInChI=1S/C16H19N3OS/c1-16(2,15-18-9-11-21-15)19-8-3-10-20-14-6-4-13(12-17)5-7-14/h4-7,9,11,19H,3,8,10H2,1-2H3
InChIKeyIAXVMKXJEJRMEV-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.31
Rot. Bonds7

About 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile

4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile (PubChem CID 71869012) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile
PubChem CID71869012
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile
SMILESCC(C)(NCCCOc1ccc(C#N)cc1)c1nccs1
InChIInChI=1S/C16H19N3OS/c1-16(2,15-18-9-11-21-15)19-8-3-10-20-14-6-4-13(12-17)5-7-14/h4-7,9,11,19H,3,8,10H2,1-2H3
InChIKeyIAXVMKXJEJRMEV-UHFFFAOYSA-N
XLogP3.31
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile (CID 71869012) is 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile is CC(C)(NCCCOc1ccc(C#N)cc1)c1nccs1.
What is the InChIKey of 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile?
The InChIKey is IAXVMKXJEJRMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-16(2,15-18-9-11-21-15)19-8-3-10-20-14-6-4-13(12-17)5-7-14/h4-7,9,11,19H,3,8,10H2,1-2H3.
What are the key properties of 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile?
4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile has a molecular weight of 301.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile is sourced from PubChem (CID 71869012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).