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

C21H19N7O3S — CID 70801394

IUPACN-(1-cyanocyclopropyl)-2-[5-[[4-methoxy-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCOc1cc(-c2cnn(C)c2)cc2sc(Cc3nnc(CC(=O)NC4(C#N)CC4)o3)nc12
InChIInChI=1S/C21H19N7O3S/c1-28-10-13(9-23-28)12-5-14(30-2)20-15(6-12)32-19(24-20)8-18-27-26-17(31-18)7-16(29)25-21(11-22)3-4-21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,25,29)
InChIKeySJWWRVJJAVAZGB-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.39
Rot. Bonds7

About 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

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 (PubChem CID 70801394) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[4-methoxy-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70801394
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[4-methoxy-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCOc1cc(-c2cnn(C)c2)cc2sc(Cc3nnc(CC(=O)NC4(C#N)CC4)o3)nc12
InChIInChI=1S/C21H19N7O3S/c1-28-10-13(9-23-28)12-5-14(30-2)20-15(6-12)32-19(24-20)8-18-27-26-17(31-18)7-16(29)25-21(11-22)3-4-21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,25,29)
InChIKeySJWWRVJJAVAZGB-UHFFFAOYSA-N
XLogP2.39
TPSA131.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
CID 88981784
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
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-(6-cyano-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70811773
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-(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-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-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70915194
N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88936591
1-cyano-N-[4-methoxy-7-(1-methylpyrazol-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]cyclopropane-1-carboxamide
CID 146652751

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cnn(C)c2)cc2sc(Cc3nnc(CC(=O)NC4(C#N)CC4)o3)nc12.
What is the InChIKey of 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?
The InChIKey is SJWWRVJJAVAZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-28-10-13(9-23-28)12-5-14(30-2)20-15(6-12)32-19(24-20)8-18-27-26-17(31-18)7-16(29)25-21(11-22)3-4-21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 449.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70801394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).