N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide

C17H14FN3O2S2 — CID 3975640

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide
SMILESO=C(COc1ccccc1F)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H14FN3O2S2/c18-13-8-4-5-9-14(13)23-10-15(22)19-16-20-21-17(25-16)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,22)
InChIKeyCIGCGCBYHPARAV-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.99
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide (PubChem CID 3975640) has the molecular formula C17H14FN3O2S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide
PubChem CID3975640
Molecular FormulaC17H14FN3O2S2
Molecular Weight375.45 g/mol
Exact Mass375.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide
SMILESO=C(COc1ccccc1F)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H14FN3O2S2/c18-13-8-4-5-9-14(13)23-10-15(22)19-16-20-21-17(25-16)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,22)
InChIKeyCIGCGCBYHPARAV-UHFFFAOYSA-N
XLogP3.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 3463881
N-(5-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-2-o-tolyloxy-acetamide
CID 929487
2-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2102404
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 2852882
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-m-tolyloxy-acetamide
CID 6172639
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-p-tolyloxy-acetamide
CID 6230690
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 976078
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(2-naphthyloxy)acetamide
CID 898673
2-naphthalen-2-yloxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2092314
2-(2-methylphenoxy)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2203190
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-phenoxy-acetamide
CID 6054553
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 3000041

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide (CID 3975640) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide is O=C(COc1ccccc1F)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide?
The InChIKey is CIGCGCBYHPARAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S2/c18-13-8-4-5-9-14(13)23-10-15(22)19-16-20-21-17(25-16)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,22).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide has a molecular weight of 375.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide is sourced from PubChem (CID 3975640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).