4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole

C16H21N3O2S — CID 3030139

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole
SMILESCOc1ccc(Cc2csc(N3CCNCC3)n2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-14-4-3-12(10-15(14)21-2)9-13-11-22-16(18-13)19-7-5-17-6-8-19/h3-4,10-11,17H,5-9H2,1-2H3
InChIKeyPCSRXQVADQEFIJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.16
Rot. Bonds5

About 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole

4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole (PubChem CID 3030139) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole
PubChem CID3030139
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole
SMILESCOc1ccc(Cc2csc(N3CCNCC3)n2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-14-4-3-12(10-15(14)21-2)9-13-11-22-16(18-13)19-7-5-17-6-8-19/h3-4,10-11,17H,5-9H2,1-2H3
InChIKeyPCSRXQVADQEFIJ-UHFFFAOYSA-N
XLogP2.16
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole (CID 3030139) is 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole is COc1ccc(Cc2csc(N3CCNCC3)n2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole?
The InChIKey is PCSRXQVADQEFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-20-14-4-3-12(10-15(14)21-2)9-13-11-22-16(18-13)19-7-5-17-6-8-19/h3-4,10-11,17H,5-9H2,1-2H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole?
4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole has a molecular weight of 319.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole is sourced from PubChem (CID 3030139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).