methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

C16H17N3O3S — CID 69199219

IUPACmethyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C16H17N3O3S/c1-22-15(21)13-11-17-16(23-13)19-9-7-18(8-10-19)14(20)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyRWNSNWYEEZNILF-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.89
Rot. Bonds3

About methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 69199219) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID69199219
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C16H17N3O3S/c1-22-15(21)13-11-17-16(23-13)19-9-7-18(8-10-19)14(20)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyRWNSNWYEEZNILF-UHFFFAOYSA-N
XLogP1.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69197930
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
CID 80572955
methyl 2-thiomorpholin-4-yl-1,3-thiazole-5-carboxylate
CID 80571882
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 86847767
methyl 2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571616
methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
CID 70740884
methyl 2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 80572075
2-[4-(3-phenylpropanoyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69343273
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
methyl 2-(2,6-dimethylthiomorpholin-4-yl)-1,3-thiazole-5-carboxylate
CID 80571506
methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
CID 172659954

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (CID 69199219) is methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1.
What is the InChIKey of methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is RWNSNWYEEZNILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-22-15(21)13-11-17-16(23-13)19-9-7-18(8-10-19)14(20)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69199219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).