2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

C17H21N3O2S — CID 39159599

IUPAC2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN1CCN(Cc2ccccc2-c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C17H21N3O2S/c1-19-6-8-20(9-7-19)11-13-4-2-3-5-15(13)17-18-14(12-23-17)10-16(21)22/h2-5,12H,6-11H2,1H3,(H,21,22)
InChIKeyYQZIBXBBFXKBEP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159599) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159599
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN1CCN(Cc2ccccc2-c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C17H21N3O2S/c1-19-6-8-20(9-7-19)11-13-4-2-3-5-15(13)17-18-14(12-23-17)10-16(21)22/h2-5,12H,6-11H2,1H3,(H,21,22)
InChIKeyYQZIBXBBFXKBEP-UHFFFAOYSA-N
XLogP2.18
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117463936
4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-thiazole
CID 22194703
2-[2-[2-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-methyl-N-phenylacetamide
CID 110450447
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 7176378
2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988385
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 30411462
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-5-carboxylic acid
CID 39219859
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 39159599) is 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is CN1CCN(Cc2ccccc2-c2nc(CC(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YQZIBXBBFXKBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-19-6-8-20(9-7-19)11-13-4-2-3-5-15(13)17-18-14(12-23-17)10-16(21)22/h2-5,12H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 331.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).