5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile

C13H12N6O3S — CID 68907188

IUPAC5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(N2CCC(Oc3ccncc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C13H12N6O3S/c14-7-12-16-17-13(23-12)18-5-2-9(3-6-18)22-11-1-4-15-8-10(11)19(20)21/h1,4,8-9H,2-3,5-6H2
InChIKeyRRWNXVUEVYSFMQ-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.76
Rot. Bonds4

About 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile

5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 68907188) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID68907188
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Name5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(N2CCC(Oc3ccncc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C13H12N6O3S/c14-7-12-16-17-13(23-12)18-5-2-9(3-6-18)22-11-1-4-15-8-10(11)19(20)21/h1,4,8-9H,2-3,5-6H2
InChIKeyRRWNXVUEVYSFMQ-UHFFFAOYSA-N
XLogP1.76
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.76
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

3-nitro-4-piperidin-4-yloxypyridine;hydrochloride
CID 68908820
3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane
CID 114199741
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320
4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxybenzonitrile
CID 71968120
3-(1-methylpiperidin-4-yl)oxypyridine-4-carbonitrile
CID 114287934
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine-3-carbonitrile
CID 71491294
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
2-pyridin-3-yl-N-[5-[4-[[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121256477
7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
CID 89496157
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile (CID 68907188) is 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile is N#Cc1nnc(N2CCC(Oc3ccncc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is RRWNXVUEVYSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3S/c14-7-12-16-17-13(23-12)18-5-2-9(3-6-18)22-11-1-4-15-8-10(11)19(20)21/h1,4,8-9H,2-3,5-6H2.
What are the key properties of 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile?
5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 332.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-nitro-4-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 68907188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).