5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

C21H24ClN5OS — CID 44627233

IUPAC5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C
InChIInChI=1S/C21H24ClN5OS/c1-14-18(28-13-23-14)19-24-25-20(26(19)2)29-9-3-8-27-11-16-10-21(16,12-27)15-4-6-17(22)7-5-15/h4-7,13,16H,3,8-12H2,1-2H3/t16-,21+/m1/s1
InChIKeyJASDXILVHIDXCQ-IERDGZPVSA-N
MW429.98 g/mol
LogP4.19
Rot. Bonds7

About 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 44627233) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
PubChem CID44627233
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C
InChIInChI=1S/C21H24ClN5OS/c1-14-18(28-13-23-14)19-24-25-20(26(19)2)29-9-3-8-27-11-16-10-21(16,12-27)15-4-6-17(22)7-5-15/h4-7,13,16H,3,8-12H2,1-2H3/t16-,21+/m1/s1
InChIKeyJASDXILVHIDXCQ-IERDGZPVSA-N
XLogP4.19
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 44627233) is 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C.
What is the InChIKey of 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The InChIKey is JASDXILVHIDXCQ-IERDGZPVSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-14-18(28-13-23-14)19-24-25-20(26(19)2)29-9-3-8-27-11-16-10-21(16,12-27)15-4-6-17(22)7-5-15/h4-7,13,16H,3,8-12H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 429.98 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 44627233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).