5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole

C22H29FN6OS — CID 25337173

IUPAC5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc([C@@H](C)Sc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN6OS/c1-4-8-19-24-21(30-27-19)16(3)31-22-26-25-20(15(2)28-13-6-5-7-14-28)29(22)18-11-9-17(23)10-12-18/h9-12,15-16H,4-8,13-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyFKUFYGKZRZDOMR-HZPDHXFCSA-N
MW444.58 g/mol
LogP5.14
Rot. Bonds8

About 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole

5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 25337173) has the molecular formula C22H29FN6OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
PubChem CID25337173
Molecular FormulaC22H29FN6OS
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc([C@@H](C)Sc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN6OS/c1-4-8-19-24-21(30-27-19)16(3)31-22-26-25-20(15(2)28-13-6-5-7-14-28)29(22)18-11-9-17(23)10-12-18/h9-12,15-16H,4-8,13-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyFKUFYGKZRZDOMR-HZPDHXFCSA-N
XLogP5.14
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 51113077
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 25375327
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 40809703
2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 43041034
(2R)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679633
(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679629
5-[1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567660
1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 17486175
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25398594
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 41271408

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (CID 25337173) is 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc([C@@H](C)Sc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)n1.
What is the InChIKey of 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is FKUFYGKZRZDOMR-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H29FN6OS/c1-4-8-19-24-21(30-27-19)16(3)31-22-26-25-20(15(2)28-13-6-5-7-14-28)29(22)18-11-9-17(23)10-12-18/h9-12,15-16H,4-8,13-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 444.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 25337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).