1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone

C21H18N4O2S — CID 91818932

IUPAC1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
SMILESCc1noc(C2CN(C(=O)c3nc4ccccc4s3)CC2c2ccccc2)n1
InChIInChI=1S/C21H18N4O2S/c1-13-22-19(27-24-13)16-12-25(11-15(16)14-7-3-2-4-8-14)21(26)20-23-17-9-5-6-10-18(17)28-20/h2-10,15-16H,11-12H2,1H3
InChIKeyMPHUMWSSJAVNFF-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.01
Rot. Bonds3

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

1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone (PubChem CID 91818932) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
PubChem CID91818932
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
SMILESCc1noc(C2CN(C(=O)c3nc4ccccc4s3)CC2c2ccccc2)n1
InChIInChI=1S/C21H18N4O2S/c1-13-22-19(27-24-13)16-12-25(11-15(16)14-7-3-2-4-8-14)21(26)20-23-17-9-5-6-10-18(17)28-20/h2-10,15-16H,11-12H2,1H3
InChIKeyMPHUMWSSJAVNFF-UHFFFAOYSA-N
XLogP4.01
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129416756
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 129417214
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 124854834
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418052
[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418054
(4-methoxyphenyl)-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 87051849
(4-methoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 156601842
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124856033
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129417122
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 129416745
(3-methoxy-1-methylpyrazol-4-yl)-[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417679

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone (CID 91818932) is 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone is Cc1noc(C2CN(C(=O)c3nc4ccccc4s3)CC2c2ccccc2)n1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone?
The InChIKey is MPHUMWSSJAVNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-22-19(27-24-13)16-12-25(11-15(16)14-7-3-2-4-8-14)21(26)20-23-17-9-5-6-10-18(17)28-20/h2-10,15-16H,11-12H2,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone has a molecular weight of 390.47 g/mol, XLogP of 4.01, 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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 91818932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).