N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide

C23H21FN4O2S — CID 167261244

IUPACN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1ncc(-c2ccccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C23H21FN4O2S/c1-14-12-28(13-25)15(2)21(14)27-22(29)23-26-11-20(31-23)18-5-3-4-6-19(18)30-17-9-7-16(24)8-10-17/h3-11,14-15,21H,12H2,1-2H3,(H,27,29)/t14?,15?,21-/m1/s1
InChIKeyGEKQXOARBYCMGN-ZGDBYOLNSA-N
MW436.51 g/mol
LogP4.66
Rot. Bonds5

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

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 167261244) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID167261244
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1ncc(-c2ccccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C23H21FN4O2S/c1-14-12-28(13-25)15(2)21(14)27-22(29)23-26-11-20(31-23)18-5-3-4-6-19(18)30-17-9-7-16(24)8-10-17/h3-11,14-15,21H,12H2,1-2H3,(H,27,29)/t14?,15?,21-/m1/s1
InChIKeyGEKQXOARBYCMGN-ZGDBYOLNSA-N
XLogP4.66
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.66
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-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide (CID 167261244) is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide is CC1CN(C#N)C(C)[C@@H]1NC(=O)c1ncc(-c2ccccc2Oc2ccc(F)cc2)s1.
What is the InChIKey of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is GEKQXOARBYCMGN-ZGDBYOLNSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-14-12-28(13-25)15(2)21(14)27-22(29)23-26-11-20(31-23)18-5-3-4-6-19(18)30-17-9-7-16(24)8-10-17/h3-11,14-15,21H,12H2,1-2H3,(H,27,29)/t14?,15?,21-/m1/s1.
What are the key properties of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide?
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[2-(4-fluorophenoxy)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167261244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).