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

C20H15N5O2S — CID 70801145

IUPACN-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CCCNC(=O)c1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C20H15N5O2S/c21-9-4-10-22-19(26)20-25-24-17(27-20)12-18-23-15-8-7-14(11-16(15)28-18)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10,12H2,(H,22,26)
InChIKeyRBUIVGBIEFYNIO-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.58
Rot. Bonds6

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

N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 70801145) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID70801145
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC NameN-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CCCNC(=O)c1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C20H15N5O2S/c21-9-4-10-22-19(26)20-25-24-17(27-20)12-18-23-15-8-7-14(11-16(15)28-18)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10,12H2,(H,22,26)
InChIKeyRBUIVGBIEFYNIO-UHFFFAOYSA-N
XLogP3.58
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 70801145) is N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is N#CCCNC(=O)c1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is RBUIVGBIEFYNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c21-9-4-10-22-19(26)20-25-24-17(27-20)12-18-23-15-8-7-14(11-16(15)28-18)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10,12H2,(H,22,26).
What are the key properties of N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 70801145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).