N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

C22H15N7O2S — CID 70811773

IUPACN-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#Cc1cccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2)n1
InChIInChI=1S/C22H15N7O2S/c23-11-14-2-1-3-15(25-14)13-4-5-16-17(8-13)32-21(26-16)10-20-29-28-19(31-20)9-18(30)27-22(12-24)6-7-22/h1-5,8H,6-7,9-10H2,(H,27,30)
InChIKeyAVCHCPXZTLRDSW-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.92
Rot. Bonds6

About N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70811773) has the molecular formula C22H15N7O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70811773
Molecular FormulaC22H15N7O2S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#Cc1cccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2)n1
InChIInChI=1S/C22H15N7O2S/c23-11-14-2-1-3-15(25-14)13-4-5-16-17(8-13)32-21(26-16)10-20-29-28-19(31-20)9-18(30)27-22(12-24)6-7-22/h1-5,8H,6-7,9-10H2,(H,27,30)
InChIKeyAVCHCPXZTLRDSW-UHFFFAOYSA-N
XLogP2.92
TPSA141.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide with MolForge

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Related Compounds

2-[5-[[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(1-cyanocyclopropyl)acetamide
CID 70801348
N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70811774
N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801350
N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801325
N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801236
N-(1-cyanocyclopropyl)-2-[5-[[6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydrothiophen-2-yl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70915152
N-(1-cyanocyclopropyl)-2-[5-[[5-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 57385860
N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70915194
1-[3-[5-[[6-(5-chloro-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-oxopropyl]cyclopropane-1-carbonitrile
CID 153055756
N-(1-cyanocyclopropyl)-2-[5-[[4-methoxy-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801394
3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol
CID 89097147
N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88981712

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70811773) is N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#Cc1cccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2)n1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is AVCHCPXZTLRDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N7O2S/c23-11-14-2-1-3-15(25-14)13-4-5-16-17(8-13)32-21(26-16)10-20-29-28-19(31-20)9-18(30)27-22(12-24)6-7-22/h1-5,8H,6-7,9-10H2,(H,27,30).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 441.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[5-[[6-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70811773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).