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

C21H23Cl2N5OS — CID 44627463

IUPAC5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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)c(Cl)c3)C2)n1C
InChIInChI=1S/C21H23Cl2N5OS/c1-13-18(29-12-24-13)19-25-26-20(27(19)2)30-7-3-6-28-10-15-9-21(15,11-28)14-4-5-16(22)17(23)8-14/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3/t15-,21+/m1/s1
InChIKeyOTIQETSFLFLTJQ-VFNWGFHPSA-N
MW464.42 g/mol
LogP4.84
Rot. Bonds7

About 5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 44627463) has the molecular formula C21H23Cl2N5OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
PubChem CID44627463
Molecular FormulaC21H23Cl2N5OS
Molecular Weight464.42 g/mol
Exact Mass463.10
IUPAC Name5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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)c(Cl)c3)C2)n1C
InChIInChI=1S/C21H23Cl2N5OS/c1-13-18(29-12-24-13)19-25-26-20(27(19)2)30-7-3-6-28-10-15-9-21(15,11-28)14-4-5-16(22)17(23)8-14/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3/t15-,21+/m1/s1
InChIKeyOTIQETSFLFLTJQ-VFNWGFHPSA-N
XLogP4.84
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.84
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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 44627463) is 5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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)c(Cl)c3)C2)n1C.
What is the InChIKey of 5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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 OTIQETSFLFLTJQ-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H23Cl2N5OS/c1-13-18(29-12-24-13)19-25-26-20(27(19)2)30-7-3-6-28-10-15-9-21(15,11-28)14-4-5-16(22)17(23)8-14/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3/t15-,21+/m1/s1.
What are the key properties of 5-[5-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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 464.42 g/mol, XLogP of 4.84, 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-(3,4-dichlorophenyl)-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 44627463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).