2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide

C22H19FN4O3S — CID 70801239

IUPAC2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccc(F)cc4)cc3s2)o1)NC1(CO)CC1
InChIInChI=1S/C22H19FN4O3S/c23-15-4-1-13(2-5-15)14-3-6-16-17(9-14)31-21(24-16)11-20-27-26-19(30-20)10-18(29)25-22(12-28)7-8-22/h1-6,9,28H,7-8,10-12H2,(H,25,29)
InChIKeyQYLQPAPRRTUDQS-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.26
Rot. Bonds7

About 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide

2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide (PubChem CID 70801239) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide.

Molecular Properties

Compound Name2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide
PubChem CID70801239
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccc(F)cc4)cc3s2)o1)NC1(CO)CC1
InChIInChI=1S/C22H19FN4O3S/c23-15-4-1-13(2-5-15)14-3-6-16-17(9-14)31-21(24-16)11-20-27-26-19(30-20)10-18(29)25-22(12-28)7-8-22/h1-6,9,28H,7-8,10-12H2,(H,25,29)
InChIKeyQYLQPAPRRTUDQS-UHFFFAOYSA-N
XLogP3.26
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide?
The IUPAC name of 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide (CID 70801239) is 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide.
What is the SMILES notation for 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide?
The canonical SMILES for 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide is O=C(Cc1nnc(Cc2nc3ccc(-c4ccc(F)cc4)cc3s2)o1)NC1(CO)CC1.
What is the InChIKey of 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide?
The InChIKey is QYLQPAPRRTUDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c23-15-4-1-13(2-5-15)14-3-6-16-17(9-14)31-21(24-16)11-20-27-26-19(30-20)10-18(29)25-22(12-28)7-8-22/h1-6,9,28H,7-8,10-12H2,(H,25,29).
What are the key properties of 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide?
2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide has a molecular weight of 438.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[1-(hydroxymethyl)cyclopropyl]acetamide is sourced from PubChem (CID 70801239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).