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

C22H24F3N5O2S — CID 59370180

IUPAC4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C22H24F3N5O2S/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)33-9-3-8-30-11-16-10-21(16,12-30)15-4-6-17(7-5-15)32-22(23,24)25/h4-7,13,16H,3,8-12H2,1-2H3/t16-,21?/m1/s1
InChIKeySRVOWVHRVJSZKO-UJONTBEJSA-N
MW479.53 g/mol
LogP4.43
Rot. Bonds8

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

4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 59370180) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID59370180
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C22H24F3N5O2S/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)33-9-3-8-30-11-16-10-21(16,12-30)15-4-6-17(7-5-15)32-22(23,24)25/h4-7,13,16H,3,8-12H2,1-2H3/t16-,21?/m1/s1
InChIKeySRVOWVHRVJSZKO-UJONTBEJSA-N
XLogP4.43
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 59370180) is 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is SRVOWVHRVJSZKO-UJONTBEJSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)33-9-3-8-30-11-16-10-21(16,12-30)15-4-6-17(7-5-15)32-22(23,24)25/h4-7,13,16H,3,8-12H2,1-2H3/t16-,21?/m1/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 479.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(5S)-1-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 59370180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).