N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide

C23H19FN4OS2 — CID 162481813

IUPACN-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CC[C@]2(NC(=O)c2ncc(-c3ccccc3Sc3ccc(F)cc3)s2)C1
InChIInChI=1S/C23H19FN4OS2/c24-16-5-7-17(8-6-16)30-19-4-2-1-3-18(19)20-11-26-22(31-20)21(29)27-23-10-9-15(23)12-28(13-23)14-25/h1-8,11,15H,9-10,12-13H2,(H,27,29)/t15?,23-/m0/s1
InChIKeySIZQMZZTZQZWBY-GMTBNIFVSA-N
MW450.56 g/mol
LogP4.78
Rot. Bonds5

About N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide

N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide (PubChem CID 162481813) has the molecular formula C23H19FN4OS2 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
PubChem CID162481813
Molecular FormulaC23H19FN4OS2
Molecular Weight450.56 g/mol
Exact Mass450.10
IUPAC NameN-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CC[C@]2(NC(=O)c2ncc(-c3ccccc3Sc3ccc(F)cc3)s2)C1
InChIInChI=1S/C23H19FN4OS2/c24-16-5-7-17(8-6-16)30-19-4-2-1-3-18(19)20-11-26-22(31-20)21(29)27-23-10-9-15(23)12-28(13-23)14-25/h1-8,11,15H,9-10,12-13H2,(H,27,29)/t15?,23-/m0/s1
InChIKeySIZQMZZTZQZWBY-GMTBNIFVSA-N
XLogP4.78
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.78
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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Related Compounds

(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 170052468
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 162481923
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide
CID 162481864
5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
CID 162481840
N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 170053545
N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843473
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide
CID 170053467
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162481898
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
CID 130364589
N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843398
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 166843365

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide (CID 162481813) is N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide is N#CN1CC2CC[C@]2(NC(=O)c2ncc(-c3ccccc3Sc3ccc(F)cc3)s2)C1.
What is the InChIKey of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is SIZQMZZTZQZWBY-GMTBNIFVSA-N. The full InChI is InChI=1S/C23H19FN4OS2/c24-16-5-7-17(8-6-16)30-19-4-2-1-3-18(19)20-11-26-22(31-20)21(29)27-23-10-9-15(23)12-28(13-23)14-25/h1-8,11,15H,9-10,12-13H2,(H,27,29)/t15?,23-/m0/s1.
What are the key properties of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide?
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.78, 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[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).