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

C22H18F2N4O2S — CID 42641506

IUPAC[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Nc2nc3cc(F)cc(F)c3s2)C1
InChIInChI=1S/C22H18F2N4O2S/c1-12-18(19(27-30-12)13-5-3-2-4-6-13)21(29)28-8-7-15(11-28)25-22-26-17-10-14(23)9-16(24)20(17)31-22/h2-6,9-10,15H,7-8,11H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyWYCHAEFGRYVGHO-OAHLLOKOSA-N
MW440.48 g/mol
LogP4.86
Rot. Bonds4

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

[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 42641506) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID42641506
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Nc2nc3cc(F)cc(F)c3s2)C1
InChIInChI=1S/C22H18F2N4O2S/c1-12-18(19(27-30-12)13-5-3-2-4-6-13)21(29)28-8-7-15(11-28)25-22-26-17-10-14(23)9-16(24)20(17)31-22/h2-6,9-10,15H,7-8,11H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyWYCHAEFGRYVGHO-OAHLLOKOSA-N
XLogP4.86
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 42641506) is [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Nc2nc3cc(F)cc(F)c3s2)C1.
What is the InChIKey of [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is WYCHAEFGRYVGHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-12-18(19(27-30-12)13-5-3-2-4-6-13)21(29)28-8-7-15(11-28)25-22-26-17-10-14(23)9-16(24)20(17)31-22/h2-6,9-10,15H,7-8,11H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of [(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 440.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 42641506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).