2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C22H20N4O4S — CID 3988636

IUPAC2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4S/c27-21(18-4-1-2-5-19(18)26(29)30)23-16-7-9-17(10-8-16)24-11-13-25(14-12-24)22(28)20-6-3-15-31-20/h1-10,15H,11-14H2,(H,23,27)
InChIKeyPRXKTKYSXDGQAP-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.87
Rot. Bonds5

About 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 3988636) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID3988636
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4S/c27-21(18-4-1-2-5-19(18)26(29)30)23-16-7-9-17(10-8-16)24-11-13-25(14-12-24)22(28)20-6-3-15-31-20/h1-10,15H,11-14H2,(H,23,27)
InChIKeyPRXKTKYSXDGQAP-UHFFFAOYSA-N
XLogP3.87
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
2-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 3425703
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
N'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21170917
2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609131
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334336
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 3988636) is 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is PRXKTKYSXDGQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-21(18-4-1-2-5-19(18)26(29)30)23-16-7-9-17(10-8-16)24-11-13-25(14-12-24)22(28)20-6-3-15-31-20/h1-10,15H,11-14H2,(H,23,27).
What are the key properties of 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3988636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).