1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C17H16N4O2S — CID 90564620

IUPAC1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCCC1c1nc(C2CC2)no1
InChIInChI=1S/C17H16N4O2S/c22-17(16-18-11-4-1-2-6-13(11)24-16)21-9-3-5-12(21)15-19-14(20-23-15)10-7-8-10/h1-2,4,6,10,12H,3,5,7-9H2
InChIKeyMJCCUAUYEWFUKS-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.53
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 90564620) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID90564620
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCCC1c1nc(C2CC2)no1
InChIInChI=1S/C17H16N4O2S/c22-17(16-18-11-4-1-2-6-13(11)24-16)21-9-3-5-12(21)15-19-14(20-23-15)10-7-8-10/h1-2,4,6,10,12H,3,5,7-9H2
InChIKeyMJCCUAUYEWFUKS-UHFFFAOYSA-N
XLogP3.53
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 90564532
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 95110711
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 90564393
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90564655
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 90564410
[(2R)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 95110708
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 95110723
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
CID 90564564
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 90564620) is 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CCCC1c1nc(C2CC2)no1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MJCCUAUYEWFUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-17(16-18-11-4-1-2-6-13(11)24-16)21-9-3-5-12(21)15-19-14(20-23-15)10-7-8-10/h1-2,4,6,10,12H,3,5,7-9H2.
What are the key properties of 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 340.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90564620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).