4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid

C17H21N3O3S — CID 135095144

IUPAC4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1cccc(-c2ncc(CN3CCN(C)C(C(=O)O)C3)s2)c1
InChIInChI=1S/C17H21N3O3S/c1-19-6-7-20(11-15(19)17(21)22)10-14-9-18-16(24-14)12-4-3-5-13(8-12)23-2/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,21,22)
InChIKeyYTSGPZFRIHRICT-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.02
Rot. Bonds5

About 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid

4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 135095144) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID135095144
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1cccc(-c2ncc(CN3CCN(C)C(C(=O)O)C3)s2)c1
InChIInChI=1S/C17H21N3O3S/c1-19-6-7-20(11-15(19)17(21)22)10-14-9-18-16(24-14)12-4-3-5-13(8-12)23-2/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,21,22)
InChIKeyYTSGPZFRIHRICT-UHFFFAOYSA-N
XLogP2.02
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 77090810
1-[(1R,5S)-3-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N,N-dimethylmethanamine
CID 56901845
6-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24917459
2-[(2S)-1-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 92764625
5-(chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole;hydrochloride
CID 54759132
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442
2-cyclohexyl-6-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947628
(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid
CID 95189473
1-(3-methoxyphenyl)-5-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-one
CID 70735507
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
N-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2H-triazole-4-carboxamide
CID 56892863
2-methoxy-N-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82424209

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid (CID 135095144) is 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid is COc1cccc(-c2ncc(CN3CCN(C)C(C(=O)O)C3)s2)c1.
What is the InChIKey of 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is YTSGPZFRIHRICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-19-6-7-20(11-15(19)17(21)22)10-14-9-18-16(24-14)12-4-3-5-13(8-12)23-2/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid?
4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 135095144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).