5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C20H20N6O3S — CID 112809366

IUPAC5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C20H20N6O3S/c27-19(21-15-6-2-1-3-7-15)20-23-22-18(30-20)14-24-10-12-25(13-11-24)16-8-4-5-9-17(16)26(28)29/h1-9H,10-14H2,(H,21,27)
InChIKeyMULFOQXBMCRECX-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.02
Rot. Bonds6

About 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 112809366) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID112809366
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C20H20N6O3S/c27-19(21-15-6-2-1-3-7-15)20-23-22-18(30-20)14-24-10-12-25(13-11-24)16-8-4-5-9-17(16)26(28)29/h1-9H,10-14H2,(H,21,27)
InChIKeyMULFOQXBMCRECX-UHFFFAOYSA-N
XLogP3.02
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16576232
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 112809366) is 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MULFOQXBMCRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c27-19(21-15-6-2-1-3-7-15)20-23-22-18(30-20)14-24-10-12-25(13-11-24)16-8-4-5-9-17(16)26(28)29/h1-9H,10-14H2,(H,21,27).
What are the key properties of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 112809366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).