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

C26H29FN6OS — CID 66671045

IUPAC5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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(Cn4cccc4)c(F)c3)C2)n1C
InChIInChI=1S/C26H29FN6OS/c1-18-23(34-17-28-18)24-29-30-25(31(24)2)35-11-5-10-33-15-21-13-26(21,16-33)20-7-6-19(22(27)12-20)14-32-8-3-4-9-32/h3-4,6-9,12,17,21H,5,10-11,13-16H2,1-2H3/t21-,26+/m0/s1
InChIKeyZGGNCUMBXZMKPD-HFZDXXHNSA-N
MW492.62 g/mol
LogP4.52
Rot. Bonds9

About 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 66671045) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
PubChem CID66671045
Molecular FormulaC26H29FN6OS
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC Name5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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(Cn4cccc4)c(F)c3)C2)n1C
InChIInChI=1S/C26H29FN6OS/c1-18-23(34-17-28-18)24-29-30-25(31(24)2)35-11-5-10-33-15-21-13-26(21,16-33)20-7-6-19(22(27)12-20)14-32-8-3-4-9-32/h3-4,6-9,12,17,21H,5,10-11,13-16H2,1-2H3/t21-,26+/m0/s1
InChIKeyZGGNCUMBXZMKPD-HFZDXXHNSA-N
XLogP4.52
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.52
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 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 66671045) is 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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(Cn4cccc4)c(F)c3)C2)n1C.
What is the InChIKey of 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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 ZGGNCUMBXZMKPD-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H29FN6OS/c1-18-23(34-17-28-18)24-29-30-25(31(24)2)35-11-5-10-33-15-21-13-26(21,16-33)20-7-6-19(22(27)12-20)14-32-8-3-4-9-32/h3-4,6-9,12,17,21H,5,10-11,13-16H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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 492.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-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 66671045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).