[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C25H23ClN4O5 — CID 55926917

IUPAC[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1onc(-c2ccccc2)c1-c1nnc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)o1
InChIInChI=1S/C25H23ClN4O5/c1-14(2)21(27-23(31)17-11-7-8-12-18(17)26)25(32)33-13-19-28-29-24(34-19)20-15(3)35-30-22(20)16-9-5-4-6-10-16/h4-12,14,21H,13H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyVTNQFDAQSIAPTR-NRFANRHFSA-N
MW494.94 g/mol
LogP4.85
Rot. Bonds8

About [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55926917) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55926917
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1onc(-c2ccccc2)c1-c1nnc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)o1
InChIInChI=1S/C25H23ClN4O5/c1-14(2)21(27-23(31)17-11-7-8-12-18(17)26)25(32)33-13-19-28-29-24(34-19)20-15(3)35-30-22(20)16-9-5-4-6-10-16/h4-12,14,21H,13H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyVTNQFDAQSIAPTR-NRFANRHFSA-N
XLogP4.85
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926276
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 16569419
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55366551
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
CID 55385521
2-[methyl-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8914079
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 29471288
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878
2-[ethyl-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8792897
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 29396460
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55366183

Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55926917) is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)o1.
What is the InChIKey of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VTNQFDAQSIAPTR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-14(2)21(27-23(31)17-11-7-8-12-18(17)26)25(32)33-13-19-28-29-24(34-19)20-15(3)35-30-22(20)16-9-5-4-6-10-16/h4-12,14,21H,13H2,1-3H3,(H,27,31)/t21-/m0/s1.
What are the key properties of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 494.94 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).