1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C13H20N4O2S — CID 164695684

IUPAC1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESO=c1[nH]nc2n1CC1(CCN(C3CCSCC3)C1)OC2
InChIInChI=1S/C13H20N4O2S/c18-12-15-14-11-7-19-13(9-17(11)12)3-4-16(8-13)10-1-5-20-6-2-10/h10H,1-9H2,(H,15,18)
InChIKeyUYRBHRBPQPWYNI-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.44
Rot. Bonds1

About 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 164695684) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID164695684
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESO=c1[nH]nc2n1CC1(CCN(C3CCSCC3)C1)OC2
InChIInChI=1S/C13H20N4O2S/c18-12-15-14-11-7-19-13(9-17(11)12)3-4-16(8-13)10-1-5-20-6-2-10/h10H,1-9H2,(H,15,18)
InChIKeyUYRBHRBPQPWYNI-UHFFFAOYSA-N
XLogP0.44
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 164695684) is 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is O=c1[nH]nc2n1CC1(CCN(C3CCSCC3)C1)OC2.
What is the InChIKey of 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is UYRBHRBPQPWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c18-12-15-14-11-7-19-13(9-17(11)12)3-4-16(8-13)10-1-5-20-6-2-10/h10H,1-9H2,(H,15,18).
What are the key properties of 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 296.40 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(thian-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 164695684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).