N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide

C23H20N4OS2 — CID 162481864

IUPACN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2ccccc2Sc2ccccc2)s1
InChIInChI=1S/C23H20N4OS2/c24-14-27-13-15-10-11-18(27)21(15)26-22(28)23-25-12-20(30-23)17-8-4-5-9-19(17)29-16-6-2-1-3-7-16/h1-9,12,15,18,21H,10-11,13H2,(H,26,28)/t15?,18?,21-/m1/s1
InChIKeyYFXCVJQHBNBNPI-ZYKWQNGHSA-N
MW432.57 g/mol
LogP4.63
Rot. Bonds5

About N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide

N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide (PubChem CID 162481864) has the molecular formula C23H20N4OS2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide
PubChem CID162481864
Molecular FormulaC23H20N4OS2
Molecular Weight432.57 g/mol
Exact Mass432.11
IUPAC NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2ccccc2Sc2ccccc2)s1
InChIInChI=1S/C23H20N4OS2/c24-14-27-13-15-10-11-18(27)21(15)26-22(28)23-25-12-20(30-23)17-8-4-5-9-19(17)29-16-6-2-1-3-7-16/h1-9,12,15,18,21H,10-11,13H2,(H,26,28)/t15?,18?,21-/m1/s1
InChIKeyYFXCVJQHBNBNPI-ZYKWQNGHSA-N
XLogP4.63
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.63
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

US10343992, Example 70
CID 122590499
US10343992, Example 69
CID 122590523
US11130748, Example 61
CID 129246861
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 18534942
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(3-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 18535091
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(2-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 18535666
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(2-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 20815068
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(3-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 20815092
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 20815116
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 22350499
N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 22350699
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-(3-fluorophenyl)-1,3-thiazole-2-carboxamide
CID 22350712

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide (CID 162481864) is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide is N#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2ccccc2Sc2ccccc2)s1.
What is the InChIKey of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is YFXCVJQHBNBNPI-ZYKWQNGHSA-N. The full InChI is InChI=1S/C23H20N4OS2/c24-14-27-13-15-10-11-18(27)21(15)26-22(28)23-25-12-20(30-23)17-8-4-5-9-19(17)29-16-6-2-1-3-7-16/h1-9,12,15,18,21H,10-11,13H2,(H,26,28)/t15?,18?,21-/m1/s1.
What are the key properties of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide?
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).