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

C18H16FN3O3S2 — CID 4163720

IUPACN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)c(OC)c1
InChIInChI=1S/C18H16FN3O3S2/c1-24-13-6-7-14(15(9-13)25-2)16(23)20-17-21-22-18(27-17)26-10-11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyFXPZOSAAHARIBK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.24
Rot. Bonds7

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

N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 4163720) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID4163720
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)c(OC)c1
InChIInChI=1S/C18H16FN3O3S2/c1-24-13-6-7-14(15(9-13)25-2)16(23)20-17-21-22-18(27-17)26-10-11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyFXPZOSAAHARIBK-UHFFFAOYSA-N
XLogP4.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dimethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42448319
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448322
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448282
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2634102

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 4163720) is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)c(OC)c1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is FXPZOSAAHARIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-24-13-6-7-14(15(9-13)25-2)16(23)20-17-21-22-18(27-17)26-10-11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H,20,21,23).
What are the key properties of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 405.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 4163720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).