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

C19H21BrN4O3S — CID 2931346

IUPACN'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN4O3S/c20-14-3-5-15(6-4-14)22-18(26)17(25)21-7-8-23-9-11-24(12-10-23)19(27)16-2-1-13-28-16/h1-6,13H,7-12H2,(H,21,25)(H,22,26)
InChIKeyIWHGKNJWFVEYMB-UHFFFAOYSA-N
MW465.37 g/mol
LogP2.02
Rot. Bonds5

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

N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 2931346) has the molecular formula C19H21BrN4O3S and a molecular weight of 465.37 g/mol. Its IUPAC name is N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
PubChem CID2931346
Molecular FormulaC19H21BrN4O3S
Molecular Weight465.37 g/mol
Exact Mass464.05
IUPAC NameN'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN4O3S/c20-14-3-5-15(6-4-14)22-18(26)17(25)21-7-8-23-9-11-24(12-10-23)19(27)16-2-1-13-28-16/h1-6,13H,7-12H2,(H,21,25)(H,22,26)
InChIKeyIWHGKNJWFVEYMB-UHFFFAOYSA-N
XLogP2.02
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 52.02
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-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide (CID 2931346) is N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide is O=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is IWHGKNJWFVEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3S/c20-14-3-5-15(6-4-14)22-18(26)17(25)21-7-8-23-9-11-24(12-10-23)19(27)16-2-1-13-28-16/h1-6,13H,7-12H2,(H,21,25)(H,22,26).
What are the key properties of N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 465.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2931346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).