[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C19H20N6O4S — CID 16962201

IUPAC[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C19H20N6O4S/c1-20-15-5-4-13(25(27)28)11-14(15)19(26)24-8-6-23(7-9-24)12-17-21-18(22-29-17)16-3-2-10-30-16/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeyLCMYVOCVRCYHHK-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.71
Rot. Bonds6

About [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 16962201) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID16962201
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C19H20N6O4S/c1-20-15-5-4-13(25(27)28)11-14(15)19(26)24-8-6-23(7-9-24)12-17-21-18(22-29-17)16-3-2-10-30-16/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeyLCMYVOCVRCYHHK-UHFFFAOYSA-N
XLogP2.71
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(2-chloro-4-nitrophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26083851
2-(4-nitrophenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 46516886
3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55500871
(2,3-dimethylphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900756
(2-methylfuran-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30126332
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
(7-fluoroquinoxalin-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 112844575
(2-fluoro-4-methoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 25488892
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55678320
[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16622658
[2-(furan-2-yl)quinolin-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55500575
3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 24610091

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 16962201) is [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is LCMYVOCVRCYHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-20-15-5-4-13(25(27)28)11-14(15)19(26)24-8-6-23(7-9-24)12-17-21-18(22-29-17)16-3-2-10-30-16/h2-5,10-11,20H,6-9,12H2,1H3.
What are the key properties of [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 428.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 16962201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).