N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide

C23H25FN4O4S — CID 3184418

IUPACN-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1cccc(F)c1
InChIInChI=1S/C23H25FN4O4S/c1-23(2,3)25-19(29)13-28(17-9-7-8-16(24)12-17)21(30)15-33-22-27-26-20(32-22)14-31-18-10-5-4-6-11-18/h4-12H,13-15H2,1-3H3,(H,25,29)
InChIKeyXSHQCEBBDZLWPW-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.83
Rot. Bonds9

About N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide

N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide (PubChem CID 3184418) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide
PubChem CID3184418
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC NameN-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1cccc(F)c1
InChIInChI=1S/C23H25FN4O4S/c1-23(2,3)25-19(29)13-28(17-9-7-8-16(24)12-17)21(30)15-33-22-27-26-20(32-22)14-31-18-10-5-4-6-11-18/h4-12H,13-15H2,1-3H3,(H,25,29)
InChIKeyXSHQCEBBDZLWPW-UHFFFAOYSA-N
XLogP3.83
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide (CID 3184418) is N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide is CC(C)(C)NC(=O)CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1cccc(F)c1.
What is the InChIKey of N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide?
The InChIKey is XSHQCEBBDZLWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-23(2,3)25-19(29)13-28(17-9-7-8-16(24)12-17)21(30)15-33-22-27-26-20(32-22)14-31-18-10-5-4-6-11-18/h4-12H,13-15H2,1-3H3,(H,25,29).
What are the key properties of N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide?
N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide has a molecular weight of 472.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-fluoro-N-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 3184418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).