N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

C18H16FN3O3S — CID 1091313

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C18H16FN3O3S/c1-24-14-8-3-11(9-15(14)25-2)10-16-21-22-18(26-16)20-17(23)12-4-6-13(19)7-5-12/h3-9H,10H2,1-2H3,(H,20,22,23)
InChIKeyVCEGDPYLNMVAMB-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.54
Rot. Bonds6

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 1091313) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID1091313
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C18H16FN3O3S/c1-24-14-8-3-11(9-15(14)25-2)10-16-21-22-18(26-16)20-17(23)12-4-6-13(19)7-5-12/h3-9H,10H2,1-2H3,(H,20,22,23)
InChIKeyVCEGDPYLNMVAMB-UHFFFAOYSA-N
XLogP3.54
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazole-2-yl]octanamide
CID 136239329
N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazole-2-yl] nonanamide
CID 136244478
3-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 747323
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
(E)-3-(3,4-Dimethoxy-phenyl)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-acrylamide
CID 729841
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 2162155
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3148009
N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3459285
4-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 644396
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-methoxy-benzamide
CID 648237
3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 665956

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 1091313) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is COc1ccc(Cc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is VCEGDPYLNMVAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-24-14-8-3-11(9-15(14)25-2)10-16-21-22-18(26-16)20-17(23)12-4-6-13(19)7-5-12/h3-9H,10H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 373.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 1091313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).