N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide

C19H23N5O4S — CID 16932326

IUPACN-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccsc2)CC1
InChIInChI=1S/C19H23N5O4S/c1-22-6-8-23(9-7-22)17(14-5-10-29-13-14)12-20-18(25)19(26)21-15-3-2-4-16(11-15)24(27)28/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,20,25)(H,21,26)
InChIKeyOYOOGNIYYFTUJA-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.70
Rot. Bonds6

About N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide

N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 16932326) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
PubChem CID16932326
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccsc2)CC1
InChIInChI=1S/C19H23N5O4S/c1-22-6-8-23(9-7-22)17(14-5-10-29-13-14)12-20-18(25)19(26)21-15-3-2-4-16(11-15)24(27)28/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,20,25)(H,21,26)
InChIKeyOYOOGNIYYFTUJA-UHFFFAOYSA-N
XLogP1.70
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N'-(4-nitrophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932143
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605747
N'-(3-methoxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932385
3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931514
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40858311
N'-(3-methoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932195
N'-(3-hydroxyphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylethyl]oxamide
CID 51974312
N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 41181125
N'-(2,5-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932322
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 18577923
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 42545902

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide (CID 16932326) is N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide is CN1CCN(C(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccsc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is OYOOGNIYYFTUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-22-6-8-23(9-7-22)17(14-5-10-29-13-14)12-20-18(25)19(26)21-15-3-2-4-16(11-15)24(27)28/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,20,25)(H,21,26).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide?
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 417.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 16932326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).