N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C20H13F2N5O2S — CID 86766244

IUPACN-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CCNC(=O)Cc1nnc(C(F)(F)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C20H13F2N5O2S/c21-20(22,18-27-26-17(29-18)11-16(28)24-9-8-23)19-25-14-7-6-13(10-15(14)30-19)12-4-2-1-3-5-12/h1-7,10H,9,11H2,(H,24,28)
InChIKeyIDHFHRNBKVJFGG-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.67
Rot. Bonds6

About N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 86766244) has the molecular formula C20H13F2N5O2S and a molecular weight of 425.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID86766244
Molecular FormulaC20H13F2N5O2S
Molecular Weight425.42 g/mol
Exact Mass425.08
IUPAC NameN-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CCNC(=O)Cc1nnc(C(F)(F)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C20H13F2N5O2S/c21-20(22,18-27-26-17(29-18)11-16(28)24-9-8-23)19-25-14-7-6-13(10-15(14)30-19)12-4-2-1-3-5-12/h1-7,10H,9,11H2,(H,24,28)
InChIKeyIDHFHRNBKVJFGG-UHFFFAOYSA-N
XLogP3.67
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 86766244) is N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#CCNC(=O)Cc1nnc(C(F)(F)c2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is IDHFHRNBKVJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O2S/c21-20(22,18-27-26-17(29-18)11-16(28)24-9-8-23)19-25-14-7-6-13(10-15(14)30-19)12-4-2-1-3-5-12/h1-7,10H,9,11H2,(H,24,28).
What are the key properties of N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 425.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[5-[difluoro-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 86766244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).