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

C21H17N5O2S — CID 70801303

IUPACN-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCC(C#N)NC(=O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C21H17N5O2S/c1-13(12-22)23-18(27)10-19-25-26-20(28-19)11-21-24-16-8-7-15(9-17(16)29-21)14-5-3-2-4-6-14/h2-9,13H,10-11H2,1H3,(H,23,27)
InChIKeyFUSHUKYXXFTOQV-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.51
Rot. Bonds6

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

N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70801303) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70801303
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCC(C#N)NC(=O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C21H17N5O2S/c1-13(12-22)23-18(27)10-19-25-26-20(28-19)11-21-24-16-8-7-15(9-17(16)29-21)14-5-3-2-4-6-14/h2-9,13H,10-11H2,1H3,(H,23,27)
InChIKeyFUSHUKYXXFTOQV-UHFFFAOYSA-N
XLogP3.51
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70801303) is N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is CC(C#N)NC(=O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is FUSHUKYXXFTOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-13(12-22)23-18(27)10-19-25-26-20(28-19)11-21-24-16-8-7-15(9-17(16)29-21)14-5-3-2-4-6-14/h2-9,13H,10-11H2,1H3,(H,23,27).
What are the key properties of N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 403.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70801303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).