N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide

C20H23BrN4O3S — CID 2300634

IUPACN'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)ccc1Br
InChIInChI=1S/C20H23BrN4O3S/c1-14-13-15(4-5-16(14)21)23-19(27)18(26)22-6-7-24-8-10-25(11-9-24)20(28)17-3-2-12-29-17/h2-5,12-13H,6-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyRSHPXMMEVGZVJD-UHFFFAOYSA-N
MW479.40 g/mol
LogP2.33
Rot. Bonds5

About N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide

N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 2300634) has the molecular formula C20H23BrN4O3S and a molecular weight of 479.40 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
PubChem CID2300634
Molecular FormulaC20H23BrN4O3S
Molecular Weight479.40 g/mol
Exact Mass478.07
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)ccc1Br
InChIInChI=1S/C20H23BrN4O3S/c1-14-13-15(4-5-16(14)21)23-19(27)18(26)22-6-7-24-8-10-25(11-9-24)20(28)17-3-2-12-29-17/h2-5,12-13H,6-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyRSHPXMMEVGZVJD-UHFFFAOYSA-N
XLogP2.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide (CID 2300634) is N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide is Cc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is RSHPXMMEVGZVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3S/c1-14-13-15(4-5-16(14)21)23-19(27)18(26)22-6-7-24-8-10-25(11-9-24)20(28)17-3-2-12-29-17/h2-5,12-13H,6-11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 479.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2300634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).