N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine

C20H23N7O4S — CID 75220214

IUPACN-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine
SMILESCC(=NOc1ncnc(N2CCC(c3nc(C(C)C)no3)CC2)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C20H23N7O4S/c1-12(2)17-23-19(30-25-17)14-6-8-26(9-7-14)18-16(27(28)29)20(22-11-21-18)31-24-13(3)15-5-4-10-32-15/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyNZYRFPQMHPBMSI-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.14
Rot. Bonds7

About N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine

N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine (PubChem CID 75220214) has the molecular formula C20H23N7O4S and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine.

Molecular Properties

Compound NameN-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine
PubChem CID75220214
Molecular FormulaC20H23N7O4S
Molecular Weight457.52 g/mol
Exact Mass457.15
IUPAC NameN-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine
SMILESCC(=NOc1ncnc(N2CCC(c3nc(C(C)C)no3)CC2)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C20H23N7O4S/c1-12(2)17-23-19(30-25-17)14-6-8-26(9-7-14)18-16(27(28)29)20(22-11-21-18)31-24-13(3)15-5-4-10-32-15/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyNZYRFPQMHPBMSI-UHFFFAOYSA-N
XLogP4.14
TPSA132.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
CID 46847300
(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
CID 46847399
N-[5-methyl-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-(4-phenylphenyl)ethanimine
CID 75220210
(Z)-N-[5-methyl-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-[4-(trifluoromethoxy)phenyl]ethanimine
CID 46847477
N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine
CID 87578263
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
(5-phenyl-1,2-oxazol-3-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 70706302
3-propan-2-yl-5-[1-(4-pyridin-2-ylpyrimidin-2-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 74243204
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
CID 74975100
CID 142926695
CID 142926695
[4-(2-fluoro-4-methylsulfonylanilino)-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl]-dioxidoazanium
CID 163556272

Frequently Asked Questions

What is the IUPAC name of N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine?
The IUPAC name of N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine (CID 75220214) is N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine.
What is the SMILES notation for N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine?
The canonical SMILES for N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine is CC(=NOc1ncnc(N2CCC(c3nc(C(C)C)no3)CC2)c1[N+](=O)[O-])c1cccs1.
What is the InChIKey of N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine?
The InChIKey is NZYRFPQMHPBMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4S/c1-12(2)17-23-19(30-25-17)14-6-8-26(9-7-14)18-16(27(28)29)20(22-11-21-18)31-24-13(3)15-5-4-10-32-15/h4-5,10-12,14H,6-9H2,1-3H3.
What are the key properties of N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine?
N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine has a molecular weight of 457.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine is sourced from PubChem (CID 75220214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).