methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate

C17H20N4O4S — CID 25337168

IUPACmethyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C17H20N4O4S/c1-12-18-13(11-26-12)10-19-5-7-20(8-6-19)16-4-3-14(21(23)24)9-15(16)17(22)25-2/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyOSPNWSLXKHHREC-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate

methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate (PubChem CID 25337168) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
PubChem CID25337168
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Namemethyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C17H20N4O4S/c1-12-18-13(11-26-12)10-19-5-7-20(8-6-19)16-4-3-14(21(23)24)9-15(16)17(22)25-2/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyOSPNWSLXKHHREC-UHFFFAOYSA-N
XLogP2.47
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133272917
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 38470224
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 133465660
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 154828993
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate (CID 25337168) is methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate?
The InChIKey is OSPNWSLXKHHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-12-18-13(11-26-12)10-19-5-7-20(8-6-19)16-4-3-14(21(23)24)9-15(16)17(22)25-2/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate?
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate has a molecular weight of 376.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 25337168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).