5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide

C22H22N2O4S — CID 86963414

IUPAC5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1c(CS(C)(=O)=O)cccc1NC(=O)c1nc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C22H22N2O4S/c1-14-17(13-29(2,26)27)9-6-10-18(14)23-21(25)19-20(15-11-12-15)28-22(24-19)16-7-4-3-5-8-16/h3-10,15H,11-13H2,1-2H3,(H,23,25)
InChIKeyZPBYVPWZJGCBSN-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.32
Rot. Bonds6

About 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide

5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 86963414) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID86963414
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1c(CS(C)(=O)=O)cccc1NC(=O)c1nc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C22H22N2O4S/c1-14-17(13-29(2,26)27)9-6-10-18(14)23-21(25)19-20(15-11-12-15)28-22(24-19)16-7-4-3-5-8-16/h3-10,15H,11-13H2,1-2H3,(H,23,25)
InChIKeyZPBYVPWZJGCBSN-UHFFFAOYSA-N
XLogP4.32
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide (CID 86963414) is 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide is Cc1c(CS(C)(=O)=O)cccc1NC(=O)c1nc(-c2ccccc2)oc1C1CC1.
What is the InChIKey of 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is ZPBYVPWZJGCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-17(13-29(2,26)27)9-6-10-18(14)23-21(25)19-20(15-11-12-15)28-22(24-19)16-7-4-3-5-8-16/h3-10,15H,11-13H2,1-2H3,(H,23,25).
What are the key properties of 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 86963414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).