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

C16H11ClFN3O2S — CID 97012150

IUPAC5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(Cc2noc([C@@H]3CC(c4ccc(Cl)s4)=NO3)n2)cc1
InChIInChI=1S/C16H11ClFN3O2S/c17-14-6-5-13(24-14)11-8-12(22-20-11)16-19-15(21-23-16)7-9-1-3-10(18)4-2-9/h1-6,12H,7-8H2/t12-/m0/s1
InChIKeyDBNBOTVBQBRWGZ-LBPRGKRZSA-N
MW363.80 g/mol
LogP4.38
Rot. Bonds4

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

5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 97012150) has the molecular formula C16H11ClFN3O2S and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID97012150
Molecular FormulaC16H11ClFN3O2S
Molecular Weight363.80 g/mol
Exact Mass363.02
IUPAC Name5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(Cc2noc([C@@H]3CC(c4ccc(Cl)s4)=NO3)n2)cc1
InChIInChI=1S/C16H11ClFN3O2S/c17-14-6-5-13(24-14)11-8-12(22-20-11)16-19-15(21-23-16)7-9-1-3-10(18)4-2-9/h1-6,12H,7-8H2/t12-/m0/s1
InChIKeyDBNBOTVBQBRWGZ-LBPRGKRZSA-N
XLogP4.38
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-benzyl-5-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
CID 71876920
5-(azetidin-3-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 79316233
3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
CID 129381422
3-[(4-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424827
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 54918234
N-ethyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191950
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63347737
N-cyclopropyl-2-[(2R)-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]acetamide
CID 97212373
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-ol
CID 74506979
[(2S)-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 97212309
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63345076
3-[(4-chlorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424808

Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole is Fc1ccc(Cc2noc([C@@H]3CC(c4ccc(Cl)s4)=NO3)n2)cc1.
What is the InChIKey of 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is DBNBOTVBQBRWGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H11ClFN3O2S/c17-14-6-5-13(24-14)11-8-12(22-20-11)16-19-15(21-23-16)7-9-1-3-10(18)4-2-9/h1-6,12H,7-8H2/t12-/m0/s1.
What are the key properties of 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole?
5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 363.80 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97012150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).