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

C17H20N4OS — CID 18167614

IUPAC5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(CN2CCCC2c2nc3ccccc3s2)n1
InChIInChI=1S/C17H20N4OS/c1-2-6-15-19-16(22-20-15)11-21-10-5-8-13(21)17-18-12-7-3-4-9-14(12)23-17/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3
InChIKeyKSIHLXNBUWVLKC-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.97
Rot. Bonds5

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

5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 18167614) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
PubChem CID18167614
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(CN2CCCC2c2nc3ccccc3s2)n1
InChIInChI=1S/C17H20N4OS/c1-2-6-15-19-16(22-20-15)11-21-10-5-8-13(21)17-18-12-7-3-4-9-14(12)23-17/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3
InChIKeyKSIHLXNBUWVLKC-UHFFFAOYSA-N
XLogP3.97
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 16566248
5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 78842488
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 95720222
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9244294
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135893
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (CID 18167614) is 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(CN2CCCC2c2nc3ccccc3s2)n1.
What is the InChIKey of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is KSIHLXNBUWVLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-2-6-15-19-16(22-20-15)11-21-10-5-8-13(21)17-18-12-7-3-4-9-14(12)23-17/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3.
What are the key properties of 5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 328.44 g/mol, XLogP of 3.97, 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-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 18167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).