N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide

C21H22F2N2O2S — CID 15980012

IUPACN-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide
SMILESCC(NC(=O)COc1cc(F)c(C(C)(C)C)c(F)c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H22F2N2O2S/c1-12(13-5-6-17-18(7-13)28-11-24-17)25-19(26)10-27-14-8-15(22)20(16(23)9-14)21(2,3)4/h5-9,11-12H,10H2,1-4H3,(H,25,26)
InChIKeyWNDZIRCUGVFSSY-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.13
Rot. Bonds5

About N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide

N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide (PubChem CID 15980012) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide
PubChem CID15980012
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC NameN-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide
SMILESCC(NC(=O)COc1cc(F)c(C(C)(C)C)c(F)c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H22F2N2O2S/c1-12(13-5-6-17-18(7-13)28-11-24-17)25-19(26)10-27-14-8-15(22)20(16(23)9-14)21(2,3)4/h5-9,11-12H,10H2,1-4H3,(H,25,26)
InChIKeyWNDZIRCUGVFSSY-UHFFFAOYSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide (CID 15980012) is N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide is CC(NC(=O)COc1cc(F)c(C(C)(C)C)c(F)c1)c1ccc2ncsc2c1.
What is the InChIKey of N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide?
The InChIKey is WNDZIRCUGVFSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-12(13-5-6-17-18(7-13)28-11-24-17)25-19(26)10-27-14-8-15(22)20(16(23)9-14)21(2,3)4/h5-9,11-12H,10H2,1-4H3,(H,25,26).
What are the key properties of N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide?
N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide has a molecular weight of 404.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-6-yl)ethyl]-2-(4-tert-butyl-3,5-difluorophenoxy)acetamide is sourced from PubChem (CID 15980012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).