N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide

C17H21N5O3S — CID 133476554

IUPACN-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(C)c2nccs2)CC1
InChIInChI=1S/C17H21N5O3S/c1-12(17-19-5-10-26-17)20-6-8-21(9-7-20)15-4-3-13(22(24)25)11-14(15)16(23)18-2/h3-5,10-12H,6-9H2,1-2H3,(H,18,23)
InChIKeyHNIAOSIWGXXRJD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.29
Rot. Bonds5

About N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide

N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide (PubChem CID 133476554) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
PubChem CID133476554
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(C)c2nccs2)CC1
InChIInChI=1S/C17H21N5O3S/c1-12(17-19-5-10-26-17)20-6-8-21(9-7-20)15-4-3-13(22(24)25)11-14(15)16(23)18-2/h3-5,10-12H,6-9H2,1-2H3,(H,18,23)
InChIKeyHNIAOSIWGXXRJD-UHFFFAOYSA-N
XLogP2.29
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476612
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide?
The IUPAC name of N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide (CID 133476554) is N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(C)c2nccs2)CC1.
What is the InChIKey of N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide?
The InChIKey is HNIAOSIWGXXRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-12(17-19-5-10-26-17)20-6-8-21(9-7-20)15-4-3-13(22(24)25)11-14(15)16(23)18-2/h3-5,10-12H,6-9H2,1-2H3,(H,18,23).
What are the key properties of N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide?
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide has a molecular weight of 375.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 133476554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).