(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

C21H22F2N2O2S — CID 168761484

IUPAC(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESO=C1N2[C@@H](CC[C@H]2c2ccccc2)OC12CCN(c1csc(C(F)F)c1)CC2
InChIInChI=1S/C21H22F2N2O2S/c22-19(23)17-12-15(13-28-17)24-10-8-21(9-11-24)20(26)25-16(6-7-18(25)27-21)14-4-2-1-3-5-14/h1-5,12-13,16,18-19H,6-11H2/t16-,18+/m0/s1
InChIKeyVVGKEPNNUQJBIS-FUHWJXTLSA-N
MW404.48 g/mol
LogP4.74
Rot. Bonds3

About (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (PubChem CID 168761484) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
PubChem CID168761484
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESO=C1N2[C@@H](CC[C@H]2c2ccccc2)OC12CCN(c1csc(C(F)F)c1)CC2
InChIInChI=1S/C21H22F2N2O2S/c22-19(23)17-12-15(13-28-17)24-10-8-21(9-11-24)20(26)25-16(6-7-18(25)27-21)14-4-2-1-3-5-14/h1-5,12-13,16,18-19H,6-11H2/t16-,18+/m0/s1
InChIKeyVVGKEPNNUQJBIS-FUHWJXTLSA-N
XLogP4.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The IUPAC name of (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (CID 168761484) is (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.
What is the SMILES notation for (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The canonical SMILES for (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is O=C1N2[C@@H](CC[C@H]2c2ccccc2)OC12CCN(c1csc(C(F)F)c1)CC2.
What is the InChIKey of (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The InChIKey is VVGKEPNNUQJBIS-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c22-19(23)17-12-15(13-28-17)24-10-8-21(9-11-24)20(26)25-16(6-7-18(25)27-21)14-4-2-1-3-5-14/h1-5,12-13,16,18-19H,6-11H2/t16-,18+/m0/s1.
What are the key properties of (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one has a molecular weight of 404.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).