2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C27H31F2N7O3S — CID 72945902

IUPAC2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccccc1-c1nnc(SCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1
InChIInChI=1S/C27H31F2N7O3S/c1-38-24-6-3-2-5-21(24)25-32-33-26(39-25)40-14-4-9-34-10-12-35(13-11-34)16-27(37,17-36-19-30-18-31-36)22-8-7-20(28)15-23(22)29/h2-3,5-8,15,18-19,37H,4,9-14,16-17H2,1H3
InChIKeyCWZICUPGPFBLEO-UHFFFAOYSA-N
MW571.65 g/mol
LogP3.30
Rot. Bonds12

About 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 72945902) has the molecular formula C27H31F2N7O3S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID72945902
Molecular FormulaC27H31F2N7O3S
Molecular Weight571.65 g/mol
Exact Mass571.22
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccccc1-c1nnc(SCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1
InChIInChI=1S/C27H31F2N7O3S/c1-38-24-6-3-2-5-21(24)25-32-33-26(39-25)40-14-4-9-34-10-12-35(13-11-34)16-27(37,17-36-19-30-18-31-36)22-8-7-20(28)15-23(22)29/h2-3,5-8,15,18-19,37H,4,9-14,16-17H2,1H3
InChIKeyCWZICUPGPFBLEO-UHFFFAOYSA-N
XLogP3.30
TPSA105.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 72945902) is 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is COc1ccccc1-c1nnc(SCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CWZICUPGPFBLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O3S/c1-38-24-6-3-2-5-21(24)25-32-33-26(39-25)40-14-4-9-34-10-12-35(13-11-34)16-27(37,17-36-19-30-18-31-36)22-8-7-20(28)15-23(22)29/h2-3,5-8,15,18-19,37H,4,9-14,16-17H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 571.65 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 72945902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).