N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide

C23H19FN4O2S — CID 162481831

IUPACN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2ccccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C23H19FN4O2S/c24-15-6-8-16(9-7-15)30-19-4-2-1-3-17(19)20-11-26-23(31-20)22(29)27-21-14-5-10-18(21)28(12-14)13-25/h1-4,6-9,11,14,18,21H,5,10,12H2,(H,27,29)/t14?,18?,21-/m1/s1
InChIKeyVNELFRVNXTYBBH-JCPMGCNXSA-N
MW434.50 g/mol
LogP4.42
Rot. Bonds5

About N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide

N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 162481831) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID162481831
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2ccccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C23H19FN4O2S/c24-15-6-8-16(9-7-15)30-19-4-2-1-3-17(19)20-11-26-23(31-20)22(29)27-21-14-5-10-18(21)28(12-14)13-25/h1-4,6-9,11,14,18,21H,5,10,12H2,(H,27,29)/t14?,18?,21-/m1/s1
InChIKeyVNELFRVNXTYBBH-JCPMGCNXSA-N
XLogP4.42
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.42
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-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide (CID 162481831) is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-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-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide is N#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2ccccc2Oc2ccc(F)cc2)s1.
What is the InChIKey of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is VNELFRVNXTYBBH-JCPMGCNXSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c24-15-6-8-16(9-7-15)30-19-4-2-1-3-17(19)20-11-26-23(31-20)22(29)27-21-14-5-10-18(21)28(12-14)13-25/h1-4,6-9,11,14,18,21H,5,10,12H2,(H,27,29)/t14?,18?,21-/m1/s1.
What are the key properties of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 4.42, 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-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).