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

C17H14FN3O3S — CID 4572582

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(OC)c1
InChIInChI=1S/C17H14FN3O3S/c1-23-12-7-8-13(14(9-12)24-2)15(22)19-17-21-20-16(25-17)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,19,21,22)
InChIKeyPSBWMIQVXOOSDE-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.61
Rot. Bonds5

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

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 4572582) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID4572582
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(OC)c1
InChIInChI=1S/C17H14FN3O3S/c1-23-12-7-8-13(14(9-12)24-2)15(22)19-17-21-20-16(25-17)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,19,21,22)
InChIKeyPSBWMIQVXOOSDE-UHFFFAOYSA-N
XLogP3.61
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 4572582) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(OC)c1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is PSBWMIQVXOOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-23-12-7-8-13(14(9-12)24-2)15(22)19-17-21-20-16(25-17)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,19,21,22).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 359.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 4572582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).