3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole

C16H12ClN3O2S — CID 71876920

IUPAC3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
SMILESClc1ccc(C2=NOC(c3nc(Cc4ccccc4)no3)C2)s1
InChIInChI=1S/C16H12ClN3O2S/c17-14-7-6-13(23-14)11-9-12(21-19-11)16-18-15(20-22-16)8-10-4-2-1-3-5-10/h1-7,12H,8-9H2
InChIKeyVLHHFXLZLCFQLU-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.24
Rot. Bonds4

About 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole

3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole (PubChem CID 71876920) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
PubChem CID71876920
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
SMILESClc1ccc(C2=NOC(c3nc(Cc4ccccc4)no3)C2)s1
InChIInChI=1S/C16H12ClN3O2S/c17-14-7-6-13(23-14)11-9-12(21-19-11)16-18-15(20-22-16)8-10-4-2-1-3-5-10/h1-7,12H,8-9H2
InChIKeyVLHHFXLZLCFQLU-UHFFFAOYSA-N
XLogP4.24
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 97012150
N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
CID 97027772
3-(2-methoxyethyl)-5-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
CID 96999699
3-(2-methoxyethyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 71931990
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
CID 129381422
3-benzyl-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743251
2-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523633
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(4-chlorophenyl)azetidine-1-carboxamide
CID 121093199
3-(5-chlorothiophen-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60529744
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 121092985

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole (CID 71876920) is 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole is Clc1ccc(C2=NOC(c3nc(Cc4ccccc4)no3)C2)s1.
What is the InChIKey of 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is VLHHFXLZLCFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-14-7-6-13(23-14)11-9-12(21-19-11)16-18-15(20-22-16)8-10-4-2-1-3-5-10/h1-7,12H,8-9H2.
What are the key properties of 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole?
3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 345.81 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71876920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).