N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide

C22H17FN4O2S — CID 162481900

IUPACN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccccc3Oc3ccc(F)cc3)s2)C1
InChIInChI=1S/C22H17FN4O2S/c23-15-5-7-16(8-6-15)29-18-4-2-1-3-17(18)19-10-25-21(30-19)20(28)26-22-9-14(22)11-27(12-22)13-24/h1-8,10,14H,9,11-12H2,(H,26,28)/t14?,22-/m0/s1
InChIKeyZBVULQAPUSXMSV-JDMGRSRBSA-N
MW420.47 g/mol
LogP4.03
Rot. Bonds5

About N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide

N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 162481900) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID162481900
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccccc3Oc3ccc(F)cc3)s2)C1
InChIInChI=1S/C22H17FN4O2S/c23-15-5-7-16(8-6-15)29-18-4-2-1-3-17(18)19-10-25-21(30-19)20(28)26-22-9-14(22)11-27(12-22)13-24/h1-8,10,14H,9,11-12H2,(H,26,28)/t14?,22-/m0/s1
InChIKeyZBVULQAPUSXMSV-JDMGRSRBSA-N
XLogP4.03
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide (CID 162481900) is N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide is N#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccccc3Oc3ccc(F)cc3)s2)C1.
What is the InChIKey of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is ZBVULQAPUSXMSV-JDMGRSRBSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-15-5-7-16(8-6-15)29-18-4-2-1-3-17(18)19-10-25-21(30-19)20(28)26-22-9-14(22)11-27(12-22)13-24/h1-8,10,14H,9,11-12H2,(H,26,28)/t14?,22-/m0/s1.
What are the key properties of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).