1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone

C17H21N3O2S — CID 110109735

IUPAC1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CN(Cc3nccs3)CCN2C(C)=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-13(21)20-9-8-19(12-17-18-7-10-23-17)11-16(20)14-3-5-15(22-2)6-4-14/h3-7,10,16H,8-9,11-12H2,1-2H3
InChIKeyGXJJVNGBJUXSTP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone

1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 110109735) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID110109735
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CN(Cc3nccs3)CCN2C(C)=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-13(21)20-9-8-19(12-17-18-7-10-23-17)11-16(20)14-3-5-15(22-2)6-4-14/h3-7,10,16H,8-9,11-12H2,1-2H3
InChIKeyGXJJVNGBJUXSTP-UHFFFAOYSA-N
XLogP2.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone (CID 110109735) is 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone is COc1ccc(C2CN(Cc3nccs3)CCN2C(C)=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is GXJJVNGBJUXSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13(21)20-9-8-19(12-17-18-7-10-23-17)11-16(20)14-3-5-15(22-2)6-4-14/h3-7,10,16H,8-9,11-12H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone?
1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 331.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).