N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide

C15H14N4OS2 — CID 162690701

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1csc(-c3ccsc3)n1)C2
InChIInChI=1S/C15H14N4OS2/c16-8-19-10-1-2-13(19)11(5-10)17-14(20)12-7-22-15(18-12)9-3-4-21-6-9/h3-4,6-7,10-11,13H,1-2,5H2,(H,17,20)/t10-,11+,13+/m0/s1
InChIKeyQBTIJCMGETYBOO-DMDPSCGWSA-N
MW330.44 g/mol
LogP2.69
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 162690701) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
PubChem CID162690701
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1csc(-c3ccsc3)n1)C2
InChIInChI=1S/C15H14N4OS2/c16-8-19-10-1-2-13(19)11(5-10)17-14(20)12-7-22-15(18-12)9-3-4-21-6-9/h3-4,6-7,10-11,13H,1-2,5H2,(H,17,20)/t10-,11+,13+/m0/s1
InChIKeyQBTIJCMGETYBOO-DMDPSCGWSA-N
XLogP2.69
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.69
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,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (CID 162690701) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1csc(-c3ccsc3)n1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is QBTIJCMGETYBOO-DMDPSCGWSA-N. The full InChI is InChI=1S/C15H14N4OS2/c16-8-19-10-1-2-13(19)11(5-10)17-14(20)12-7-22-15(18-12)9-3-4-21-6-9/h3-4,6-7,10-11,13H,1-2,5H2,(H,17,20)/t10-,11+,13+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 330.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162690701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).