[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

C21H17F2N5O2S — CID 42641616

IUPAC[(3R)-3-[(5,7-difluoro-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](Nc3nc4cc(F)cc(F)c4s3)C2)n1
InChIInChI=1S/C21H17F2N5O2S/c1-11-24-19(30-27-11)14-4-2-3-5-15(14)20(29)28-7-6-13(10-28)25-21-26-17-9-12(22)8-16(23)18(17)31-21/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyYUWMZWUMTBFMQN-CYBMUJFWSA-N
MW441.46 g/mol
LogP4.26
Rot. Bonds4

About [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 42641616) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is [(3R)-3-[(5,7-difluoro-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-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID42641616
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name[(3R)-3-[(5,7-difluoro-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](Nc3nc4cc(F)cc(F)c4s3)C2)n1
InChIInChI=1S/C21H17F2N5O2S/c1-11-24-19(30-27-11)14-4-2-3-5-15(14)20(29)28-7-6-13(10-28)25-21-26-17-9-12(22)8-16(23)18(17)31-21/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyYUWMZWUMTBFMQN-CYBMUJFWSA-N
XLogP4.26
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5,7-difluoro-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-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (CID 42641616) is [(3R)-3-[(5,7-difluoro-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-[(5,7-difluoro-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-[(5,7-difluoro-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](Nc3nc4cc(F)cc(F)c4s3)C2)n1.
What is the InChIKey of [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is YUWMZWUMTBFMQN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c1-11-24-19(30-27-11)14-4-2-3-5-15(14)20(29)28-7-6-13(10-28)25-21-26-17-9-12(22)8-16(23)18(17)31-21/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
[(3R)-3-[(5,7-difluoro-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 441.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(5,7-difluoro-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 42641616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).