2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C21H15FN4O2S — CID 121407609

IUPAC2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)c1ccc(OCc2ccccc2)cc1F
InChIInChI=1S/C21H15FN4O2S/c22-18-12-16(28-13-14-4-2-1-3-5-14)6-7-17(18)19(27)24-21-26-25-20(29-21)15-8-10-23-11-9-15/h1-12H,13H2,(H,24,26,27)
InChIKeyQIIDLLSCPGXXNU-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.57
Rot. Bonds6

About 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407609) has the molecular formula C21H15FN4O2S and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407609
Molecular FormulaC21H15FN4O2S
Molecular Weight406.44 g/mol
Exact Mass406.09
IUPAC Name2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)c1ccc(OCc2ccccc2)cc1F
InChIInChI=1S/C21H15FN4O2S/c22-18-12-16(28-13-14-4-2-1-3-5-14)6-7-17(18)19(27)24-21-26-25-20(29-21)15-8-10-23-11-9-15/h1-12H,13H2,(H,24,26,27)
InChIKeyQIIDLLSCPGXXNU-UHFFFAOYSA-N
XLogP4.57
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407609) is 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(OCc2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is QIIDLLSCPGXXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O2S/c22-18-12-16(28-13-14-4-2-1-3-5-14)6-7-17(18)19(27)24-21-26-25-20(29-21)15-8-10-23-11-9-15/h1-12H,13H2,(H,24,26,27).
What are the key properties of 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 406.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-phenylmethoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).