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

C22H16ClN5O2S — CID 153055756

IUPAC1-[3-[5-[[6-(5-chloro-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-oxopropyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(Cl)cn5)cc4s3)o2)CC1
InChIInChI=1S/C22H16ClN5O2S/c23-14-2-4-16(25-11-14)13-1-3-17-18(7-13)31-21(26-17)9-20-28-27-19(30-20)8-15(29)10-22(12-24)5-6-22/h1-4,7,11H,5-6,8-10H2
InChIKeyVILPFUQWKDVLQA-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.79
Rot. Bonds7

About 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

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 (PubChem CID 153055756) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[5-[[6-(5-chloro-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-oxopropyl]cyclopropane-1-carbonitrile
PubChem CID153055756
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC Name1-[3-[5-[[6-(5-chloro-2-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-oxopropyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(Cl)cn5)cc4s3)o2)CC1
InChIInChI=1S/C22H16ClN5O2S/c23-14-2-4-16(25-11-14)13-1-3-17-18(7-13)31-21(26-17)9-20-28-27-19(30-20)8-15(29)10-22(12-24)5-6-22/h1-4,7,11H,5-6,8-10H2
InChIKeyVILPFUQWKDVLQA-UHFFFAOYSA-N
XLogP4.79
TPSA105.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-[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
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
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
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
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
2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70801337
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1(CC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(Cl)cn5)cc4s3)o2)CC1.
What is the InChIKey of 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?
The InChIKey is VILPFUQWKDVLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c23-14-2-4-16(25-11-14)13-1-3-17-18(7-13)31-21(26-17)9-20-28-27-19(30-20)8-15(29)10-22(12-24)5-6-22/h1-4,7,11H,5-6,8-10H2.
What are the key properties of 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?
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 has a molecular weight of 449.92 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153055756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).