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

C21H26ClN5OS — CID 162339184

IUPAC4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3CC3(c3ccccc3)C2)n1C.Cl
InChIInChI=1S/C21H25N5OS.ClH/c1-15-18(27-14-22-15)19-23-24-20(25(19)2)28-10-6-9-26-12-17-11-21(17,13-26)16-7-4-3-5-8-16;/h3-5,7-8,14,17H,6,9-13H2,1-2H3;1H/t17-,21?;/m1./s1
InChIKeyQIHRBMQITAWASQ-MLBZQGEYSA-N
MW431.99 g/mol
LogP3.96
Rot. Bonds7

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

4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride (PubChem CID 162339184) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
PubChem CID162339184
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3CC3(c3ccccc3)C2)n1C.Cl
InChIInChI=1S/C21H25N5OS.ClH/c1-15-18(27-14-22-15)19-23-24-20(25(19)2)28-10-6-9-26-12-17-11-21(17,13-26)16-7-4-3-5-8-16;/h3-5,7-8,14,17H,6,9-13H2,1-2H3;1H/t17-,21?;/m1./s1
InChIKeyQIHRBMQITAWASQ-MLBZQGEYSA-N
XLogP3.96
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride (CID 162339184) is 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride is Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CC3(c3ccccc3)C2)n1C.Cl.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?
The InChIKey is QIHRBMQITAWASQ-MLBZQGEYSA-N. The full InChI is InChI=1S/C21H25N5OS.ClH/c1-15-18(27-14-22-15)19-23-24-20(25(19)2)28-10-6-9-26-12-17-11-21(17,13-26)16-7-4-3-5-8-16;/h3-5,7-8,14,17H,6,9-13H2,1-2H3;1H/t17-,21?;/m1./s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?
4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride is sourced from PubChem (CID 162339184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).