O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine

C22H26F2N6O2S — CID 154676224

IUPACO-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5(C)NC(C)(CC5(C)F)C4F)s3)c(ON)c2)n1
InChIInChI=1S/C22H26F2N6O2S/c1-12-7-8-30(28-12)13-5-6-14(15(9-13)32-25)18-26-27-19(33-18)31-16-10-22(4)21(3,24)11-20(2,29-22)17(16)23/h5-9,16-17,29H,10-11,25H2,1-4H3
InChIKeyQSWOATOEJKRFEM-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.68
Rot. Bonds5

About O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine

O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine (PubChem CID 154676224) has the molecular formula C22H26F2N6O2S and a molecular weight of 476.55 g/mol. Its IUPAC name is O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine
PubChem CID154676224
Molecular FormulaC22H26F2N6O2S
Molecular Weight476.55 g/mol
Exact Mass476.18
IUPAC NameO-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5(C)NC(C)(CC5(C)F)C4F)s3)c(ON)c2)n1
InChIInChI=1S/C22H26F2N6O2S/c1-12-7-8-30(28-12)13-5-6-14(15(9-13)32-25)18-26-27-19(33-18)31-16-10-22(4)21(3,24)11-20(2,29-22)17(16)23/h5-9,16-17,29H,10-11,25H2,1-4H3
InChIKeyQSWOATOEJKRFEM-UHFFFAOYSA-N
XLogP3.68
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine?
The IUPAC name of O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine (CID 154676224) is O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine.
What is the SMILES notation for O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine?
The canonical SMILES for O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine is Cc1ccn(-c2ccc(-c3nnc(OC4CC5(C)NC(C)(CC5(C)F)C4F)s3)c(ON)c2)n1.
What is the InChIKey of O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine?
The InChIKey is QSWOATOEJKRFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2S/c1-12-7-8-30(28-12)13-5-6-14(15(9-13)32-25)18-26-27-19(33-18)31-16-10-22(4)21(3,24)11-20(2,29-22)17(16)23/h5-9,16-17,29H,10-11,25H2,1-4H3.
What are the key properties of O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine?
O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine has a molecular weight of 476.55 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine is sourced from PubChem (CID 154676224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).