1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile

C20H16N6O2S — CID 158652973

IUPAC1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)Cc2nnc(Cc3nc4ccc(-n5cccn5)cc4s3)o2)CC1
InChIInChI=1S/C20H16N6O2S/c21-12-20(4-5-20)11-14(27)9-17-24-25-18(28-17)10-19-23-15-3-2-13(8-16(15)29-19)26-7-1-6-22-26/h1-3,6-8H,4-5,9-11H2
InChIKeyIBTWTHASPFACAO-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile

1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile (PubChem CID 158652973) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile
PubChem CID158652973
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)Cc2nnc(Cc3nc4ccc(-n5cccn5)cc4s3)o2)CC1
InChIInChI=1S/C20H16N6O2S/c21-12-20(4-5-20)11-14(27)9-17-24-25-18(28-17)10-19-23-15-3-2-13(8-16(15)29-19)26-7-1-6-22-26/h1-3,6-8H,4-5,9-11H2
InChIKeyIBTWTHASPFACAO-UHFFFAOYSA-N
XLogP3.26
TPSA110.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-oxo-3-[5-[[6-(1-phenylethyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile
CID 153198692
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-[[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-(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-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801325
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
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
6-pyrazol-1-yl-1,3-benzothiazol-2-amine
CID 82393654
N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70915194

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile (CID 158652973) is 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)Cc2nnc(Cc3nc4ccc(-n5cccn5)cc4s3)o2)CC1.
What is the InChIKey of 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?
The InChIKey is IBTWTHASPFACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c21-12-20(4-5-20)11-14(27)9-17-24-25-18(28-17)10-19-23-15-3-2-13(8-16(15)29-19)26-7-1-6-22-26/h1-3,6-8H,4-5,9-11H2.
What are the key properties of 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile?
1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile has a molecular weight of 404.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-[5-[(6-pyrazol-1-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158652973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).