2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole

C25H24N4O2S — CID 20655226

IUPAC2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole
SMILESOOCc1ccc(-c2nnc(-c3ccc(N4CCC(c5ccccc5)CC4)nc3)s2)cc1
InChIInChI=1S/C25H24N4O2S/c30-31-17-18-6-8-21(9-7-18)24-27-28-25(32-24)22-10-11-23(26-16-22)29-14-12-20(13-15-29)19-4-2-1-3-5-19/h1-11,16,20,30H,12-15,17H2
InChIKeyIFMSRUASOPITOX-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.64
Rot. Bonds6

About 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole

2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole (PubChem CID 20655226) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole
PubChem CID20655226
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole
SMILESOOCc1ccc(-c2nnc(-c3ccc(N4CCC(c5ccccc5)CC4)nc3)s2)cc1
InChIInChI=1S/C25H24N4O2S/c30-31-17-18-6-8-21(9-7-18)24-27-28-25(32-24)22-10-11-23(26-16-22)29-14-12-20(13-15-29)19-4-2-1-3-5-19/h1-11,16,20,30H,12-15,17H2
InChIKeyIFMSRUASOPITOX-UHFFFAOYSA-N
XLogP5.64
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-phenylazepan-1-yl)pyridine-3-carboxamide
CID 166186710
4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride
CID 70055756
4-(4-phenylpiperidin-1-yl)-1,3-thiazole
CID 175743115
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]benzamide
CID 176788497
[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56753630
4-[5-[6-[4-(cyclohexylmethoxy)piperidin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
CID 59524965
benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 22492948
benzyl N-[1-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 171108525
6-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 56714296
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45173718
5-chloro-4-(chloromethyl)-2-(3-phenylpyrrolidin-1-yl)pyridine
CID 114921014
5-(3-phenylpyrrolidin-1-yl)pyrazin-2-amine
CID 80652395

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole (CID 20655226) is 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole is OOCc1ccc(-c2nnc(-c3ccc(N4CCC(c5ccccc5)CC4)nc3)s2)cc1.
What is the InChIKey of 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole?
The InChIKey is IFMSRUASOPITOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c30-31-17-18-6-8-21(9-7-18)24-27-28-25(32-24)22-10-11-23(26-16-22)29-14-12-20(13-15-29)19-4-2-1-3-5-19/h1-11,16,20,30H,12-15,17H2.
What are the key properties of 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole?
2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole has a molecular weight of 444.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroperoxymethyl)phenyl]-5-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3,4-thiadiazole is sourced from PubChem (CID 20655226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).