N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H25FN4O2S — CID 655520

IUPACN-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C22H25FN4O2S/c1-22(2,3)27(14-16-7-5-4-6-8-16)20(28)15-30-21-26-25-19(29-21)13-24-18-11-9-17(23)10-12-18/h4-12,24H,13-15H2,1-3H3
InChIKeyABUPYAZYDUYJAW-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.74
Rot. Bonds8

About N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 655520) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID655520
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C22H25FN4O2S/c1-22(2,3)27(14-16-7-5-4-6-8-16)20(28)15-30-21-26-25-19(29-21)13-24-18-11-9-17(23)10-12-18/h4-12,24H,13-15H2,1-3H3
InChIKeyABUPYAZYDUYJAW-UHFFFAOYSA-N
XLogP4.74
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 655520) is N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ABUPYAZYDUYJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-22(2,3)27(14-16-7-5-4-6-8-16)20(28)15-30-21-26-25-19(29-21)13-24-18-11-9-17(23)10-12-18/h4-12,24H,13-15H2,1-3H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 655520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).