S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate

C21H21F2N3O3S — CID 73351940

IUPACS-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate
SMILESO=C(NCCCCCOc1cc(F)cc(F)c1)SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H21F2N3O3S/c22-16-11-17(23)13-18(12-16)28-10-6-2-5-9-24-21(27)30-14-19-25-26-20(29-19)15-7-3-1-4-8-15/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H,24,27)
InChIKeyLZSHRHKOOOQWST-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.21
Rot. Bonds10

About S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate

S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate (PubChem CID 73351940) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate.

Molecular Properties

Compound NameS-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate
PubChem CID73351940
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameS-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate
SMILESO=C(NCCCCCOc1cc(F)cc(F)c1)SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H21F2N3O3S/c22-16-11-17(23)13-18(12-16)28-10-6-2-5-9-24-21(27)30-14-19-25-26-20(29-19)15-7-3-1-4-8-15/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H,24,27)
InChIKeyLZSHRHKOOOQWST-UHFFFAOYSA-N
XLogP5.21
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 9823530
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CID 1073178
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CID 2105426
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CID 2155708
Neuraminidase-IN-8
CID 163408790
N-[2-(3-methoxyphenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 168278422
N-Cyclohexyl-2-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetamide
CID 865316
N-cyclopropyl-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661058
2-({5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]propanamide
CID 24816977
N-cyclohexyl-2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
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Frequently Asked Questions

What is the IUPAC name of S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate?
The IUPAC name of S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate (CID 73351940) is S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate.
What is the SMILES notation for S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate?
The canonical SMILES for S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate is O=C(NCCCCCOc1cc(F)cc(F)c1)SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate?
The InChIKey is LZSHRHKOOOQWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c22-16-11-17(23)13-18(12-16)28-10-6-2-5-9-24-21(27)30-14-19-25-26-20(29-19)15-7-3-1-4-8-15/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H,24,27).
What are the key properties of S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate?
S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate has a molecular weight of 433.48 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate is sourced from PubChem (CID 73351940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).