ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate

C16H20N4O3S — CID 71946830

IUPACethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2csc(-n3cccc3)n2)CC1
InChIInChI=1S/C16H20N4O3S/c1-2-23-16(22)20-9-7-18(8-10-20)14(21)11-13-12-24-15(17-13)19-5-3-4-6-19/h3-6,12H,2,7-11H2,1H3
InChIKeyLEMMANIQWRPFDX-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.78
Rot. Bonds4

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

ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate (PubChem CID 71946830) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
PubChem CID71946830
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2csc(-n3cccc3)n2)CC1
InChIInChI=1S/C16H20N4O3S/c1-2-23-16(22)20-9-7-18(8-10-20)14(21)11-13-12-24-15(17-13)19-5-3-4-6-19/h3-6,12H,2,7-11H2,1H3
InChIKeyLEMMANIQWRPFDX-UHFFFAOYSA-N
XLogP1.78
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110450870
ethyl 4-[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110450872
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone
CID 52996239
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
ethyl 4-[2-[2-(cyclopentylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 41211680
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437024
ethyl 1-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 110450854
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
ethyl 2-[2-(2-ethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574752
ethyl 4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 31339684
ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate (CID 71946830) is ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2csc(-n3cccc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is LEMMANIQWRPFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-23-16(22)20-9-7-18(8-10-20)14(21)11-13-12-24-15(17-13)19-5-3-4-6-19/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 71946830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).