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

C15H13N5O4S2 — CID 88936591

IUPACN-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc2nc(Cc3nnc(CC(=O)NCC#N)o3)sc2c1
InChIInChI=1S/C15H13N5O4S2/c1-26(22,23)9-2-3-10-11(6-9)25-15(18-10)8-14-20-19-13(24-14)7-12(21)17-5-4-16/h2-3,6H,5,7-8H2,1H3,(H,17,21)
InChIKeyYUXHGEQYBYOTPL-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.86
Rot. Bonds6

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

N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 88936591) has the molecular formula C15H13N5O4S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID88936591
Molecular FormulaC15H13N5O4S2
Molecular Weight391.43 g/mol
Exact Mass391.04
IUPAC NameN-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc2nc(Cc3nnc(CC(=O)NCC#N)o3)sc2c1
InChIInChI=1S/C15H13N5O4S2/c1-26(22,23)9-2-3-10-11(6-9)25-15(18-10)8-14-20-19-13(24-14)7-12(21)17-5-4-16/h2-3,6H,5,7-8H2,1H3,(H,17,21)
InChIKeyYUXHGEQYBYOTPL-UHFFFAOYSA-N
XLogP0.86
TPSA138.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 88936591) is N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is CS(=O)(=O)c1ccc2nc(Cc3nnc(CC(=O)NCC#N)o3)sc2c1.
What is the InChIKey of N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is YUXHGEQYBYOTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S2/c1-26(22,23)9-2-3-10-11(6-9)25-15(18-10)8-14-20-19-13(24-14)7-12(21)17-5-4-16/h2-3,6H,5,7-8H2,1H3,(H,17,21).
What are the key properties of N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 391.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 88936591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).