2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H18FN3O2S2 — CID 16549504

IUPAC2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCc1cccc(OCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C19H18FN3O2S2/c1-2-13-4-3-5-16(10-13)25-11-17(24)21-18-22-23-19(27-18)26-12-14-6-8-15(20)9-7-14/h3-10H,2,11-12H2,1H3,(H,21,22,24)
InChIKeyJBIPKEQZEPCVDO-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.55
Rot. Bonds8

About 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 16549504) has the molecular formula C19H18FN3O2S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID16549504
Molecular FormulaC19H18FN3O2S2
Molecular Weight403.50 g/mol
Exact Mass403.08
IUPAC Name2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCc1cccc(OCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C19H18FN3O2S2/c1-2-13-4-3-5-16(10-13)25-11-17(24)21-18-22-23-19(27-18)26-12-14-6-8-15(20)9-7-14/h3-10H,2,11-12H2,1H3,(H,21,22,24)
InChIKeyJBIPKEQZEPCVDO-UHFFFAOYSA-N
XLogP4.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.55
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

2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
CID 2546469
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 44957887
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 16549504) is 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CCc1cccc(OCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JBIPKEQZEPCVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2/c1-2-13-4-3-5-16(10-13)25-11-17(24)21-18-22-23-19(27-18)26-12-14-6-8-15(20)9-7-14/h3-10H,2,11-12H2,1H3,(H,21,22,24).
What are the key properties of 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 403.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 16549504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).