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

C19H14N6O2S2 — CID 70801350

IUPACN-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5nccs5)cc4s3)o2)CC1
InChIInChI=1S/C19H14N6O2S2/c20-10-19(3-4-19)23-14(26)8-15-24-25-16(27-15)9-17-22-12-2-1-11(7-13(12)29-17)18-21-5-6-28-18/h1-2,5-7H,3-4,8-9H2,(H,23,26)
InChIKeyAZAHHYFRDWSKMS-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.11
Rot. Bonds6

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

N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70801350) has the molecular formula C19H14N6O2S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70801350
Molecular FormulaC19H14N6O2S2
Molecular Weight422.50 g/mol
Exact Mass422.06
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5nccs5)cc4s3)o2)CC1
InChIInChI=1S/C19H14N6O2S2/c20-10-19(3-4-19)23-14(26)8-15-24-25-16(27-15)9-17-22-12-2-1-11(7-13(12)29-17)18-21-5-6-28-18/h1-2,5-7H,3-4,8-9H2,(H,23,26)
InChIKeyAZAHHYFRDWSKMS-UHFFFAOYSA-N
XLogP3.11
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(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-[[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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70801350) is N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5nccs5)cc4s3)o2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is AZAHHYFRDWSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S2/c20-10-19(3-4-19)23-14(26)8-15-24-25-16(27-15)9-17-22-12-2-1-11(7-13(12)29-17)18-21-5-6-28-18/h1-2,5-7H,3-4,8-9H2,(H,23,26).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 3.11, 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-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70801350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).