N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H17FN4O2S — CID 46979113

IUPACN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2F)sc1C(=O)NCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C21H17FN4O2S/c1-13-19(29-21(24-13)15-9-5-6-10-16(15)22)20(27)23-12-18-25-17(26-28-18)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyHTAWTHWUUIUGHH-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.16
Rot. Bonds6

About N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 46979113) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID46979113
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2F)sc1C(=O)NCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C21H17FN4O2S/c1-13-19(29-21(24-13)15-9-5-6-10-16(15)22)20(27)23-12-18-25-17(26-28-18)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyHTAWTHWUUIUGHH-UHFFFAOYSA-N
XLogP4.16
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 46979113) is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2F)sc1C(=O)NCc1nc(Cc2ccccc2)no1.
What is the InChIKey of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HTAWTHWUUIUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-13-19(29-21(24-13)15-9-5-6-10-16(15)22)20(27)23-12-18-25-17(26-28-18)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,23,27).
What are the key properties of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46979113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).