ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate

C17H22N4O2S — CID 39894500

IUPACethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2csc(Nc3ccccc3)n2)CC1
InChIInChI=1S/C17H22N4O2S/c1-2-23-17(22)21-10-8-20(9-11-21)12-15-13-24-16(19-15)18-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,18,19)
InChIKeyGHFYCFVNTUYUTL-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 39894500) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID39894500
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Nameethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2csc(Nc3ccccc3)n2)CC1
InChIInChI=1S/C17H22N4O2S/c1-2-23-17(22)21-10-8-20(9-11-21)12-15-13-24-16(19-15)18-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,18,19)
InChIKeyGHFYCFVNTUYUTL-UHFFFAOYSA-N
XLogP3.16
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17392489
ethyl 4-[2-(pyridin-3-ylamino)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 90510175
(3S)-1-[(2-anilino-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 111123242
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 30940427
ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437024
ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437103
ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 58791824
N-(4-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
CID 8543234
ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 24680091
2-(2-anilino-1,3-thiazol-4-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 27377709

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate (CID 39894500) is ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2csc(Nc3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is GHFYCFVNTUYUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-23-17(22)21-10-8-20(9-11-21)12-15-13-24-16(19-15)18-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 346.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 39894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).