4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole

C17H16N6O3S — CID 69048989

IUPAC4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
SMILESO=[N+]([O-])c1c(Oc2ccc(-c3csnn3)cc2)ncnc1N1CCCCC1
InChIInChI=1S/C17H16N6O3S/c24-23(25)15-16(22-8-2-1-3-9-22)18-11-19-17(15)26-13-6-4-12(5-7-13)14-10-27-21-20-14/h4-7,10-11H,1-3,8-9H2
InChIKeyJVKHCGOWDPIWBJ-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.69
Rot. Bonds5

About 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole

4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole (PubChem CID 69048989) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
PubChem CID69048989
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
SMILESO=[N+]([O-])c1c(Oc2ccc(-c3csnn3)cc2)ncnc1N1CCCCC1
InChIInChI=1S/C17H16N6O3S/c24-23(25)15-16(22-8-2-1-3-9-22)18-11-19-17(15)26-13-6-4-12(5-7-13)14-10-27-21-20-14/h4-7,10-11H,1-3,8-9H2
InChIKeyJVKHCGOWDPIWBJ-UHFFFAOYSA-N
XLogP3.69
TPSA107.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine
CID 3296139
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 4236718
5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
CID 3688652
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
CID 174489179
2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
4-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)morpholine
CID 3864052

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole?
The IUPAC name of 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole (CID 69048989) is 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole.
What is the SMILES notation for 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole?
The canonical SMILES for 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole is O=[N+]([O-])c1c(Oc2ccc(-c3csnn3)cc2)ncnc1N1CCCCC1.
What is the InChIKey of 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole?
The InChIKey is JVKHCGOWDPIWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c24-23(25)15-16(22-8-2-1-3-9-22)18-11-19-17(15)26-13-6-4-12(5-7-13)14-10-27-21-20-14/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole?
4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole has a molecular weight of 384.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole is sourced from PubChem (CID 69048989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).