[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone

C16H19N3OS — CID 119051627

IUPAC[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCc1ccc(C2CN(C(=O)c3cscn3)CCN2)cc1
InChIInChI=1S/C16H19N3OS/c1-2-12-3-5-13(6-4-12)14-9-19(8-7-17-14)16(20)15-10-21-11-18-15/h3-6,10-11,14,17H,2,7-9H2,1H3
InChIKeyVNKMKNCBWUNHQF-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.49
Rot. Bonds3

About [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 119051627) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID119051627
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCc1ccc(C2CN(C(=O)c3cscn3)CCN2)cc1
InChIInChI=1S/C16H19N3OS/c1-2-12-3-5-13(6-4-12)14-9-19(8-7-17-14)16(20)15-10-21-11-18-15/h3-6,10-11,14,17H,2,7-9H2,1H3
InChIKeyVNKMKNCBWUNHQF-UHFFFAOYSA-N
XLogP2.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 119051627) is [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone is CCc1ccc(C2CN(C(=O)c3cscn3)CCN2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is VNKMKNCBWUNHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-12-3-5-13(6-4-12)14-9-19(8-7-17-14)16(20)15-10-21-11-18-15/h3-6,10-11,14,17H,2,7-9H2,1H3.
What are the key properties of [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 301.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 119051627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).