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

C20H20FN3O2S2 — CID 18864518

IUPAC2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C20H20FN3O2S2/c1-2-3-12-26-17-11-7-5-9-15(17)18(25)22-19-23-24-20(28-19)27-13-14-8-4-6-10-16(14)21/h4-11H,2-3,12-13H2,1H3,(H,22,23,25)
InChIKeyVIKHXAACTDXVFW-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.40
Rot. Bonds9

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

2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18864518) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18864518
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C20H20FN3O2S2/c1-2-3-12-26-17-11-7-5-9-15(17)18(25)22-19-23-24-20(28-19)27-13-14-8-4-6-10-16(14)21/h4-11H,2-3,12-13H2,1H3,(H,22,23,25)
InChIKeyVIKHXAACTDXVFW-UHFFFAOYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1266603
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
2-(4-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16550788
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448566
3-butoxy-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2224724
2-butoxy-N-(thiatriazol-5-yl)benzamide
CID 19114331
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-propoxybenzamide
CID 54787299
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 100754154

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 18864518) is 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CCCCOc1ccccc1C(=O)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VIKHXAACTDXVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-2-3-12-26-17-11-7-5-9-15(17)18(25)22-19-23-24-20(28-19)27-13-14-8-4-6-10-16(14)21/h4-11H,2-3,12-13H2,1H3,(H,22,23,25).
What are the key properties of 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18864518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).