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

C22H28ClN5O2S — CID 68972106

IUPAC5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
SMILESCOc1cccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1.Cl
InChIInChI=1S/C22H27N5O2S.ClH/c1-15-19(29-14-23-15)20-24-25-21(26(20)2)30-9-5-8-27-12-17-11-22(17,13-27)16-6-4-7-18(10-16)28-3;/h4,6-7,10,14,17H,5,8-9,11-13H2,1-3H3;1H/t17-,22-;/m1./s1
InChIKeyQCGURKHSVUKDGX-ZSYABCMZSA-N
MW462.02 g/mol
LogP3.96
Rot. Bonds8

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

5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride (PubChem CID 68972106) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
PubChem CID68972106
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC Name5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
SMILESCOc1cccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1.Cl
InChIInChI=1S/C22H27N5O2S.ClH/c1-15-19(29-14-23-15)20-24-25-21(26(20)2)30-9-5-8-27-12-17-11-22(17,13-27)16-6-4-7-18(10-16)28-3;/h4,6-7,10,14,17H,5,8-9,11-13H2,1-3H3;1H/t17-,22-;/m1./s1
InChIKeyQCGURKHSVUKDGX-ZSYABCMZSA-N
XLogP3.96
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?
The IUPAC name of 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride (CID 68972106) is 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride.
What is the SMILES notation for 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?
The canonical SMILES for 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride is COc1cccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1.Cl.
What is the InChIKey of 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?
The InChIKey is QCGURKHSVUKDGX-ZSYABCMZSA-N. The full InChI is InChI=1S/C22H27N5O2S.ClH/c1-15-19(29-14-23-15)20-24-25-21(26(20)2)30-9-5-8-27-12-17-11-22(17,13-27)16-6-4-7-18(10-16)28-3;/h4,6-7,10,14,17H,5,8-9,11-13H2,1-3H3;1H/t17-,22-;/m1./s1.
What are the key properties of 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?
5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride has a molecular weight of 462.02 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(1S,5S)-1-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride is sourced from PubChem (CID 68972106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).