3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide

C22H21ClFN3O4S — CID 3368044

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H21ClFN3O4S/c1-14-19(21(26-31-14)20-17(23)9-6-10-18(20)24)22(28)25-15-7-5-8-16(13-15)32(29,30)27-11-3-2-4-12-27/h5-10,13H,2-4,11-12H2,1H3,(H,25,28)
InChIKeyRBQIUACAKTYQMH-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.87
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 3368044) has the molecular formula C22H21ClFN3O4S and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
PubChem CID3368044
Molecular FormulaC22H21ClFN3O4S
Molecular Weight477.95 g/mol
Exact Mass477.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H21ClFN3O4S/c1-14-19(21(26-31-14)20-17(23)9-6-10-18(20)24)22(28)25-15-7-5-8-16(13-15)32(29,30)27-11-3-2-4-12-27/h5-10,13H,2-4,11-12H2,1H3,(H,25,28)
InChIKeyRBQIUACAKTYQMH-UHFFFAOYSA-N
XLogP4.87
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide (CID 3368044) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is RBQIUACAKTYQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4S/c1-14-19(21(26-31-14)20-17(23)9-6-10-18(20)24)22(28)25-15-7-5-8-16(13-15)32(29,30)27-11-3-2-4-12-27/h5-10,13H,2-4,11-12H2,1H3,(H,25,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 477.95 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3368044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).