ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate

C13H19N3O3S — CID 164634720

IUPACethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(CN2CCNC(=O)[C@@H]2CC)s1
InChIInChI=1S/C13H19N3O3S/c1-3-9-12(17)14-5-6-16(9)8-11-15-7-10(20-11)13(18)19-4-2/h7,9H,3-6,8H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyUTJYYSOMGSMQBC-VIFPVBQESA-N
MW297.38 g/mol
LogP1.03
Rot. Bonds5

About ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate

ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 164634720) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID164634720
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(CN2CCNC(=O)[C@@H]2CC)s1
InChIInChI=1S/C13H19N3O3S/c1-3-9-12(17)14-5-6-16(9)8-11-15-7-10(20-11)13(18)19-4-2/h7,9H,3-6,8H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyUTJYYSOMGSMQBC-VIFPVBQESA-N
XLogP1.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-(1-aminoethyl)thiazole-5-carboxylate
CID 57538139
2-(Ethoxalylamino)methyl-5-ethoxycarbonylthiazole
CID 19605014
Ethyl 2-(((tert-butoxycarbonyl)amino)methyl)thiazole-5-carboxylate
CID 19605125
Ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate
CID 54558299
Ethyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-5-carboxylate
CID 57797503
ethyl 2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-5-carboxylate
CID 57797567
ethyl 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylate
CID 59421479
Methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1,3-thiazole-5-carboxylate
CID 59679269
Methyl 2-(1-((tert-butoxycarbonyl)amino)ethyl)thiazole-5-carboxylate
CID 67397774
Ethyl 2-(1-aminoethyl)-1,3-thiazole-5-carboxylate
CID 68402161
Ethyl 2-(aminomethyl)-1,3-thiazole-5-carboxylate
CID 69604740
Ethyl 2-(formamidomethyl)-1,3-thiazole-5-carboxylate
CID 71425005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate (CID 164634720) is ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(CN2CCNC(=O)[C@@H]2CC)s1.
What is the InChIKey of ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is UTJYYSOMGSMQBC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-9-12(17)14-5-6-16(9)8-11-15-7-10(20-11)13(18)19-4-2/h7,9H,3-6,8H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 164634720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).