3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide

C22H22FN3O4S — CID 55797810

IUPAC3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H22FN3O4S/c1-15-20(21(25-30-15)17-6-8-18(23)9-7-17)22(27)24-14-16-4-10-19(11-5-16)31(28,29)26-12-2-3-13-26/h4-11H,2-3,12-14H2,1H3,(H,24,27)
InChIKeyJPEIJPDKRZHIRF-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.50
Rot. Bonds6

About 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide

3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide (PubChem CID 55797810) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide
PubChem CID55797810
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H22FN3O4S/c1-15-20(21(25-30-15)17-6-8-18(23)9-7-17)22(27)24-14-16-4-10-19(11-5-16)31(28,29)26-12-2-3-13-26/h4-11H,2-3,12-14H2,1H3,(H,24,27)
InChIKeyJPEIJPDKRZHIRF-UHFFFAOYSA-N
XLogP3.50
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-5-methyl-N-(naphthalen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 75402959
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
3-(3-fluorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 50805643
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
2-chloro-6-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736211
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
CID 46593410
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
3,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,2-oxazole-4-carbohydrazide
CID 9327405

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide (CID 55797810) is 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is JPEIJPDKRZHIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-15-20(21(25-30-15)17-6-8-18(23)9-7-17)22(27)24-14-16-4-10-19(11-5-16)31(28,29)26-12-2-3-13-26/h4-11H,2-3,12-14H2,1H3,(H,24,27).
What are the key properties of 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide?
3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 55797810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).