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

C22H19N5O2S2 — CID 70811774

IUPACN-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2)s1
InChIInChI=1S/C22H19N5O2S2/c1-2-14-4-6-16(30-14)13-3-5-15-17(9-13)31-21(24-15)11-20-27-26-19(29-20)10-18(28)25-22(12-23)7-8-22/h3-6,9H,2,7-8,10-11H2,1H3,(H,25,28)
InChIKeyCWZWHZWUQCGPPS-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.28
Rot. Bonds7

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

N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70811774) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70811774
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2)s1
InChIInChI=1S/C22H19N5O2S2/c1-2-14-4-6-16(30-14)13-3-5-15-17(9-13)31-21(24-15)11-20-27-26-19(29-20)10-18(28)25-22(12-23)7-8-22/h3-6,9H,2,7-8,10-11H2,1H3,(H,25,28)
InChIKeyCWZWHZWUQCGPPS-UHFFFAOYSA-N
XLogP4.28
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(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-(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-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801236
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-(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
2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70801337
N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88936591
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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 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) is N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-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-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is CCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2)s1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is CWZWHZWUQCGPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-2-14-4-6-16(30-14)13-3-5-15-17(9-13)31-21(24-15)11-20-27-26-19(29-20)10-18(28)25-22(12-23)7-8-22/h3-6,9H,2,7-8,10-11H2,1H3,(H,25,28).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[5-[[6-(5-ethylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70811774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).