5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole

C23H24N4OS — CID 16566248

IUPAC5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(CN3CCCC3c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C23H24N4OS/c1-15(2)16-9-11-17(12-10-16)22-25-21(28-26-22)14-27-13-5-7-19(27)23-24-18-6-3-4-8-20(18)29-23/h3-4,6,8-12,15,19H,5,7,13-14H2,1-2H3
InChIKeyVSXGBSWTJTUJQV-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.81
Rot. Bonds5

About 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole

5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole (PubChem CID 16566248) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
PubChem CID16566248
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(CN3CCCC3c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C23H24N4OS/c1-15(2)16-9-11-17(12-10-16)22-25-21(28-26-22)14-27-13-5-7-19(27)23-24-18-6-3-4-8-20(18)29-23/h3-4,6,8-12,15,19H,5,7,13-14H2,1-2H3
InChIKeyVSXGBSWTJTUJQV-UHFFFAOYSA-N
XLogP5.81
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167614
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 17413481
3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 86953360
5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 78842488
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41208277
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 95720222
3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 9452459
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole (CID 16566248) is 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole is CC(C)c1ccc(-c2noc(CN3CCCC3c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is VSXGBSWTJTUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-15(2)16-9-11-17(12-10-16)22-25-21(28-26-22)14-27-13-5-7-19(27)23-24-18-6-3-4-8-20(18)29-23/h3-4,6,8-12,15,19H,5,7,13-14H2,1-2H3.
What are the key properties of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 404.54 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16566248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).