2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide

C21H20FN3O4S2 — CID 24671851

IUPAC2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O4S2/c22-15-6-8-17(9-7-15)29-13-20-24-19(14-30-20)21(26)23-16-4-3-5-18(12-16)31(27,28)25-10-1-2-11-25/h3-9,12,14H,1-2,10-11,13H2,(H,23,26)
InChIKeyVEJDTHGSLKANGW-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.90
Rot. Bonds7

About 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide

2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24671851) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24671851
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC Name2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O4S2/c22-15-6-8-17(9-7-15)29-13-20-24-19(14-30-20)21(26)23-16-4-3-5-18(12-16)31(27,28)25-10-1-2-11-25/h3-9,12,14H,1-2,10-11,13H2,(H,23,26)
InChIKeyVEJDTHGSLKANGW-UHFFFAOYSA-N
XLogP3.90
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylphenoxy)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
CID 46647466
2-[(4-fluorophenoxy)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 24672806
2-[(4-chlorophenoxy)methyl]-N-[3-(cyclopropylsulfamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55532428
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595708
2-[(4-fluorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712831
1-(4-fluorophenyl)-6-oxo-N-(3-piperidin-1-ylsulfonylphenyl)pyridazine-3-carboxamide
CID 55631329
2-[(4-fluorophenoxy)methyl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24671807
2-[(4-fluorophenoxy)methyl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24671861
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2-[(4-fluorophenoxy)methyl]-N-methoxy-1,3-thiazole-4-carboxamide
CID 33104782
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide (CID 24671851) is 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VEJDTHGSLKANGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c22-15-6-8-17(9-7-15)29-13-20-24-19(14-30-20)21(26)23-16-4-3-5-18(12-16)31(27,28)25-10-1-2-11-25/h3-9,12,14H,1-2,10-11,13H2,(H,23,26).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide?
2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24671851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).