N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C19H17N5OS — CID 162690867

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc3nc(-n4cccc4)sc3c1)C2
InChIInChI=1S/C19H17N5OS/c20-11-24-13-4-6-16(24)15(10-13)21-18(25)12-3-5-14-17(9-12)26-19(22-14)23-7-1-2-8-23/h1-3,5,7-9,13,15-16H,4,6,10H2,(H,21,25)/t13-,15+,16+/m0/s1
InChIKeyXUJGTPLMTYQLFD-NUEKZKHPSA-N
MW363.45 g/mol
LogP2.90
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 162690867) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID162690867
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc3nc(-n4cccc4)sc3c1)C2
InChIInChI=1S/C19H17N5OS/c20-11-24-13-4-6-16(24)15(10-13)21-18(25)12-3-5-14-17(9-12)26-19(22-14)23-7-1-2-8-23/h1-3,5,7-9,13,15-16H,4,6,10H2,(H,21,25)/t13-,15+,16+/m0/s1
InChIKeyXUJGTPLMTYQLFD-NUEKZKHPSA-N
XLogP2.90
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.90
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-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 162690867) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc3nc(-n4cccc4)sc3c1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is XUJGTPLMTYQLFD-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H17N5OS/c20-11-24-13-4-6-16(24)15(10-13)21-18(25)12-3-5-14-17(9-12)26-19(22-14)23-7-1-2-8-23/h1-3,5,7-9,13,15-16H,4,6,10H2,(H,21,25)/t13-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 363.45 g/mol, XLogP of 2.90, 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-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 162690867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).