methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate

C17H19N3O3S — CID 70740884

IUPACmethyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cnc(C)s3)CC2)cc1
InChIInChI=1S/C17H19N3O3S/c1-12-18-11-15(24-12)16(21)20-9-7-19(8-10-20)14-5-3-13(4-6-14)17(22)23-2/h3-6,11H,7-10H2,1-2H3
InChIKeyLTQJIYKBODYAEQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.20
Rot. Bonds3

About methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate

methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate (PubChem CID 70740884) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
PubChem CID70740884
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cnc(C)s3)CC2)cc1
InChIInChI=1S/C17H19N3O3S/c1-12-18-11-15(24-12)16(21)20-9-7-19(8-10-20)14-5-3-13(4-6-14)17(22)23-2/h3-6,11H,7-10H2,1-2H3
InChIKeyLTQJIYKBODYAEQ-UHFFFAOYSA-N
XLogP2.20
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2-bromo-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 167770167
[4-(methylamino)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 119563984
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
CID 42522778
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate
CID 157014897
(2-methylpyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 96588033
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-1,3-thiazol-5-yl)methanone
CID 104956593
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate (CID 70740884) is methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3cnc(C)s3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate?
The InChIKey is LTQJIYKBODYAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-18-11-15(24-12)16(21)20-9-7-19(8-10-20)14-5-3-13(4-6-14)17(22)23-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate?
methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate has a molecular weight of 345.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 70740884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).