(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one

C24H25N3O4 — CID 42556990

IUPAC(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one
SMILESCc1ccc(OCc2cc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3)no2)cc1C
InChIInChI=1S/C24H25N3O4/c1-16-8-9-19(12-17(16)2)30-15-20-14-21(26-31-20)24(29)27-11-10-25-23(28)22(27)13-18-6-4-3-5-7-18/h3-9,12,14,22H,10-11,13,15H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyHQILSWRAKALXDS-QFIPXVFZSA-N
MW419.48 g/mol
LogP3.05
Rot. Bonds6

About (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one

(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one (PubChem CID 42556990) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one
PubChem CID42556990
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one
SMILESCc1ccc(OCc2cc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3)no2)cc1C
InChIInChI=1S/C24H25N3O4/c1-16-8-9-19(12-17(16)2)30-15-20-14-21(26-31-20)24(29)27-11-10-25-23(28)22(27)13-18-6-4-3-5-7-18/h3-9,12,14,22H,10-11,13,15H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyHQILSWRAKALXDS-QFIPXVFZSA-N
XLogP3.05
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one?
The IUPAC name of (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one (CID 42556990) is (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one is Cc1ccc(OCc2cc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3)no2)cc1C.
What is the InChIKey of (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one?
The InChIKey is HQILSWRAKALXDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-8-9-19(12-17(16)2)30-15-20-14-21(26-31-20)24(29)27-11-10-25-23(28)22(27)13-18-6-4-3-5-7-18/h3-9,12,14,22H,10-11,13,15H2,1-2H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one?
(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one has a molecular weight of 419.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 42556990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).