[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

C21H18FN5O2S — CID 42641504

IUPAC[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCc1noc(-c2ccccc2C(=O)N2CC[C@@H](Nc3nc4c(F)cccc4s3)C2)n1
InChIInChI=1S/C21H18FN5O2S/c1-12-23-19(29-26-12)14-5-2-3-6-15(14)20(28)27-10-9-13(11-27)24-21-25-18-16(22)7-4-8-17(18)30-21/h2-8,13H,9-11H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyOYTHNIUAFNPFPU-CYBMUJFWSA-N
MW423.47 g/mol
LogP4.12
Rot. Bonds4

About [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 42641504) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID42641504
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCc1noc(-c2ccccc2C(=O)N2CC[C@@H](Nc3nc4c(F)cccc4s3)C2)n1
InChIInChI=1S/C21H18FN5O2S/c1-12-23-19(29-26-12)14-5-2-3-6-15(14)20(28)27-10-9-13(11-27)24-21-25-18-16(22)7-4-8-17(18)30-21/h2-8,13H,9-11H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyOYTHNIUAFNPFPU-CYBMUJFWSA-N
XLogP4.12
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (CID 42641504) is [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is Cc1noc(-c2ccccc2C(=O)N2CC[C@@H](Nc3nc4c(F)cccc4s3)C2)n1.
What is the InChIKey of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is OYTHNIUAFNPFPU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-12-23-19(29-26-12)14-5-2-3-6-15(14)20(28)27-10-9-13(11-27)24-21-25-18-16(22)7-4-8-17(18)30-21/h2-8,13H,9-11H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 423.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 42641504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).