(4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C21H18N4O3 — CID 95094834

IUPAC(4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](c3nc(-c4ccc5oc(C)nc5c4)no3)CC2=O)cc1
InChIInChI=1S/C21H18N4O3/c1-12-3-6-16(7-4-12)25-11-15(10-19(25)26)21-23-20(24-28-21)14-5-8-18-17(9-14)22-13(2)27-18/h3-9,15H,10-11H2,1-2H3/t15-/m0/s1
InChIKeyCTVBPTZUADOZSJ-HNNXBMFYSA-N
MW374.40 g/mol
LogP4.02
Rot. Bonds3

About (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

(4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 95094834) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID95094834
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](c3nc(-c4ccc5oc(C)nc5c4)no3)CC2=O)cc1
InChIInChI=1S/C21H18N4O3/c1-12-3-6-16(7-4-12)25-11-15(10-19(25)26)21-23-20(24-28-21)14-5-8-18-17(9-14)22-13(2)27-18/h3-9,15H,10-11H2,1-2H3/t15-/m0/s1
InChIKeyCTVBPTZUADOZSJ-HNNXBMFYSA-N
XLogP4.02
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 95094834) is (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@@H](c3nc(-c4ccc5oc(C)nc5c4)no3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is CTVBPTZUADOZSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-12-3-6-16(7-4-12)25-11-15(10-19(25)26)21-23-20(24-28-21)14-5-8-18-17(9-14)22-13(2)27-18/h3-9,15H,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 374.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 95094834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).