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

C18H16FN3O2S2 — CID 42805409

IUPACN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
SMILESO=C(COCc1ccccc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C18H16FN3O2S2/c19-15-9-5-4-8-14(15)12-25-18-22-21-17(26-18)20-16(23)11-24-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21,23)
InChIKeyVQRXWBFIJUTWNC-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.12
Rot. Bonds8

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

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide (PubChem CID 42805409) has the molecular formula C18H16FN3O2S2 and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
PubChem CID42805409
Molecular FormulaC18H16FN3O2S2
Molecular Weight389.48 g/mol
Exact Mass389.07
IUPAC NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
SMILESO=C(COCc1ccccc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C18H16FN3O2S2/c19-15-9-5-4-8-14(15)12-25-18-22-21-17(26-18)20-16(23)11-24-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21,23)
InChIKeyVQRXWBFIJUTWNC-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.12
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-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
2-(3-acetylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2644465
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 100754154
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 42805732
benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 5085039
3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 42805734
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 18864830

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide (CID 42805409) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide is O=C(COCc1ccccc1)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide?
The InChIKey is VQRXWBFIJUTWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S2/c19-15-9-5-4-8-14(15)12-25-18-22-21-17(26-18)20-16(23)11-24-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21,23).
What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide?
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide has a molecular weight of 389.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 42805409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).