3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C22H24FN3O5S — CID 3821853

IUPAC3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc(OCC)c1OCC
InChIInChI=1S/C22H24FN3O5S/c1-4-28-17-11-14(12-18(29-5-2)20(17)30-6-3)21(27)24-22-26-25-19(32-22)13-31-16-9-7-15(23)8-10-16/h7-12H,4-6,13H2,1-3H3,(H,24,26,27)
InChIKeyPJNDCFJMMCNIDL-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.70
Rot. Bonds11

About 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3821853) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3821853
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc(OCC)c1OCC
InChIInChI=1S/C22H24FN3O5S/c1-4-28-17-11-14(12-18(29-5-2)20(17)30-6-3)21(27)24-22-26-25-19(32-22)13-31-16-9-7-15(23)8-10-16/h7-12H,4-6,13H2,1-3H3,(H,24,26,27)
InChIKeyPJNDCFJMMCNIDL-UHFFFAOYSA-N
XLogP4.70
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25014380
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 51054729
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 1409785
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 5029627

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3821853) is 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide is CCOc1cc(C(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PJNDCFJMMCNIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-4-28-17-11-14(12-18(29-5-2)20(17)30-6-3)21(27)24-22-26-25-19(32-22)13-31-16-9-7-15(23)8-10-16/h7-12H,4-6,13H2,1-3H3,(H,24,26,27).
What are the key properties of 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 461.52 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3821853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).