5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione

C23H22ClFN6O2S — CID 59152159

IUPAC5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2n[nH]c(=S)o2)CC1
InChIInChI=1S/C23H22ClFN6O2S/c24-16-4-2-5-17(20(16)25)32-15-7-10-23(11-8-15,21-30-31-22(34)33-21)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,31,34)(H2,26,27,28,29)
InChIKeyMCVWAVHQVAZAKZ-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.89
Rot. Bonds7

About 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione

5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 59152159) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID59152159
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2n[nH]c(=S)o2)CC1
InChIInChI=1S/C23H22ClFN6O2S/c24-16-4-2-5-17(20(16)25)32-15-7-10-23(11-8-15,21-30-31-22(34)33-21)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,31,34)(H2,26,27,28,29)
InChIKeyMCVWAVHQVAZAKZ-UHFFFAOYSA-N
XLogP5.89
TPSA104.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione (CID 59152159) is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione is Fc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2n[nH]c(=S)o2)CC1.
What is the InChIKey of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is MCVWAVHQVAZAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c24-16-4-2-5-17(20(16)25)32-15-7-10-23(11-8-15,21-30-31-22(34)33-21)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,31,34)(H2,26,27,28,29).
What are the key properties of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 500.99 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 59152159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).