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

C22H18FN5O2S — CID 162481898

IUPACN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2cnccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C22H18FN5O2S/c23-14-2-4-15(5-3-14)30-18-7-8-25-9-16(18)19-10-26-22(31-19)21(29)27-20-13-1-6-17(20)28(11-13)12-24/h2-5,7-10,13,17,20H,1,6,11H2,(H,27,29)/t13?,17?,20-/m1/s1
InChIKeyDMGRPYGZIUBGEH-RJGDCVCESA-N
MW435.48 g/mol
LogP3.81
Rot. Bonds5

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

N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 162481898) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
PubChem CID162481898
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2cnccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C22H18FN5O2S/c23-14-2-4-15(5-3-14)30-18-7-8-25-9-16(18)19-10-26-22(31-19)21(29)27-20-13-1-6-17(20)28(11-13)12-24/h2-5,7-10,13,17,20H,1,6,11H2,(H,27,29)/t13?,17?,20-/m1/s1
InChIKeyDMGRPYGZIUBGEH-RJGDCVCESA-N
XLogP3.81
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 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) is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide is N#CN1CC2CCC1[C@@H]2NC(=O)c1ncc(-c2cnccc2Oc2ccc(F)cc2)s1.
What is the InChIKey of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The InChIKey is DMGRPYGZIUBGEH-RJGDCVCESA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-14-2-4-15(5-3-14)30-18-7-8-25-9-16(18)19-10-26-22(31-19)21(29)27-20-13-1-6-17(20)28(11-13)12-24/h2-5,7-10,13,17,20H,1,6,11H2,(H,27,29)/t13?,17?,20-/m1/s1.
What are the key properties of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).