N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C21H15N5OS2 — CID 170053545

IUPACN-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2(NC(=O)c3ncc(-c4cnccc4Sc4ccccc4)s3)C3C1C32
InChIInChI=1S/C21H15N5OS2/c22-11-26-10-21(16-17(21)18(16)26)25-19(27)20-24-9-15(29-20)13-8-23-7-6-14(13)28-12-4-2-1-3-5-12/h1-9,16-18H,10H2,(H,25,27)
InChIKeyACOKRWSZFIUFBW-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.25
Rot. Bonds5

About N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide

N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 170053545) has the molecular formula C21H15N5OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID170053545
Molecular FormulaC21H15N5OS2
Molecular Weight417.52 g/mol
Exact Mass417.07
IUPAC NameN-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2(NC(=O)c3ncc(-c4cnccc4Sc4ccccc4)s3)C3C1C32
InChIInChI=1S/C21H15N5OS2/c22-11-26-10-21(16-17(21)18(16)26)25-19(27)20-24-9-15(29-20)13-8-23-7-6-14(13)28-12-4-2-1-3-5-12/h1-9,16-18H,10H2,(H,25,27)
InChIKeyACOKRWSZFIUFBW-UHFFFAOYSA-N
XLogP3.25
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide
CID 162481864
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
CID 162481813
5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
CID 162481840
(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
CID 166843414
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
CID 167261627
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-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 166843365
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 162481923
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
CID 167261398
5-pyridin-4-yl-1,3-thiazole-2-carboxylic acid
CID 22709467

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 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) is N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide is N#CN1CC2(NC(=O)c3ncc(-c4cnccc4Sc4ccccc4)s3)C3C1C32.
What is the InChIKey of N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is ACOKRWSZFIUFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS2/c22-11-26-10-21(16-17(21)18(16)26)25-19(27)20-24-9-15(29-20)13-8-23-7-6-14(13)28-12-4-2-1-3-5-12/h1-9,16-18H,10H2,(H,25,27).
What are the key properties of N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-3-azatricyclo[3.1.0.02,6]hexan-5-yl)-5-(4-phenylsulfanyl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 170053545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).