ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate

C10H14N4O4S — CID 102771380

IUPACethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H14N4O4S/c1-2-18-9(15)7-5-11-3-4-13(7)10-12-6-8(19-10)14(16)17/h6-7,11H,2-5H2,1H3
InChIKeyFUSKEEKPFLHAGT-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.39
Rot. Bonds4

About ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate

ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate (PubChem CID 102771380) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate
PubChem CID102771380
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Nameethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H14N4O4S/c1-2-18-9(15)7-5-11-3-4-13(7)10-12-6-8(19-10)14(16)17/h6-7,11H,2-5H2,1H3
InChIKeyFUSKEEKPFLHAGT-UHFFFAOYSA-N
XLogP0.39
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylate
CID 113432137
ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
CID 66082699
ethyl 1-(6-chloropyrazin-2-yl)piperazine-2-carboxylate
CID 116650861
ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate
CID 107305379
ethyl 1-(1,3-thiazole-5-carbonyl)piperazine-2-carboxylate
CID 114031288
ethyl 1-(5,6-diethyl-1,2,4-triazin-3-yl)piperazine-2-carboxylate
CID 105363029
[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine
CID 102771476
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 102771809
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate (CID 102771380) is ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1c1ncc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate?
The InChIKey is FUSKEEKPFLHAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-2-18-9(15)7-5-11-3-4-13(7)10-12-6-8(19-10)14(16)17/h6-7,11H,2-5H2,1H3.
What are the key properties of ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate?
ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate is sourced from PubChem (CID 102771380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).