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

C16H19N3O2S — CID 69197930

IUPACmethyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H19N3O2S/c1-21-15(20)14-11-17-16(22-14)19-9-7-18(8-10-19)12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3
InChIKeyAHBGQWZTGIEBBX-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.25
Rot. Bonds4

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

methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 69197930) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID69197930
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Namemethyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H19N3O2S/c1-21-15(20)14-11-17-16(22-14)19-9-7-18(8-10-19)12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3
InChIKeyAHBGQWZTGIEBBX-UHFFFAOYSA-N
XLogP2.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-hydroxy-1,3-thiazole-5-carboxamide
CID 11631108
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
N-(1-benzylpiperidin-4-yl)-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 117088638
methyl 2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571616
methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate
CID 176899158
2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 90969521
2-[4-(3-phenylpropanoyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69343273
methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
CID 80572742
benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 166564975
methyl 2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 80572075
methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571323
2-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-cyclopentylacetamide
CID 58430836

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (CID 69197930) is methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is AHBGQWZTGIEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-21-15(20)14-11-17-16(22-14)19-9-7-18(8-10-19)12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3.
What are the key properties of methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69197930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).