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

C21H16FN5O2S — CID 162481839

IUPACN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccncc3Oc3ccc(F)cc3)s2)C1
InChIInChI=1S/C21H16FN5O2S/c22-14-1-3-15(4-2-14)29-17-8-24-6-5-16(17)18-9-25-20(30-18)19(28)26-21-7-13(21)10-27(11-21)12-23/h1-6,8-9,13H,7,10-11H2,(H,26,28)/t13?,21-/m0/s1
InChIKeyQEBDONCBJKGLNM-KCSFHACMSA-N
MW421.46 g/mol
LogP3.42
Rot. Bonds5

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

N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 162481839) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide
PubChem CID162481839
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC NameN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccncc3Oc3ccc(F)cc3)s2)C1
InChIInChI=1S/C21H16FN5O2S/c22-14-1-3-15(4-2-14)29-17-8-24-6-5-16(17)18-9-25-20(30-18)19(28)26-21-7-13(21)10-27(11-21)12-23/h1-6,8-9,13H,7,10-11H2,(H,26,28)/t13?,21-/m0/s1
InChIKeyQEBDONCBJKGLNM-KCSFHACMSA-N
XLogP3.42
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide (CID 162481839) is N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide is N#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccncc3Oc3ccc(F)cc3)s2)C1.
What is the InChIKey of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide?
The InChIKey is QEBDONCBJKGLNM-KCSFHACMSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-14-1-3-15(4-2-14)29-17-8-24-6-5-16(17)18-9-25-20(30-18)19(28)26-21-7-13(21)10-27(11-21)12-23/h1-6,8-9,13H,7,10-11H2,(H,26,28)/t13?,21-/m0/s1.
What are the key properties of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide?
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).