N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide

C20H24N4O4S — CID 90522852

IUPACN'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCCN1CCC(c2cccs2)CC1
InChIInChI=1S/C20H24N4O4S/c1-14-4-5-16(24(27)28)13-17(14)22-20(26)19(25)21-8-11-23-9-6-15(7-10-23)18-3-2-12-29-18/h2-5,12-13,15H,6-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyCMCFORYCEDTHRJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.90
Rot. Bonds6

About N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide

N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide (PubChem CID 90522852) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
PubChem CID90522852
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCCN1CCC(c2cccs2)CC1
InChIInChI=1S/C20H24N4O4S/c1-14-4-5-16(24(27)28)13-17(14)22-20(26)19(25)21-8-11-23-9-6-15(7-10-23)18-3-2-12-29-18/h2-5,12-13,15H,6-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyCMCFORYCEDTHRJ-UHFFFAOYSA-N
XLogP2.90
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(2-fluorophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
CID 90522812
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522661
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
CID 90522839
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 176536965
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90535613
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide (CID 90522852) is N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCCN1CCC(c2cccs2)CC1.
What is the InChIKey of N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
The InChIKey is CMCFORYCEDTHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-14-4-5-16(24(27)28)13-17(14)22-20(26)19(25)21-8-11-23-9-6-15(7-10-23)18-3-2-12-29-18/h2-5,12-13,15H,6-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide has a molecular weight of 416.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide is sourced from PubChem (CID 90522852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).