(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

C16H24N4O3S — CID 131955311

IUPAC(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(Cc1nnc4n1CCOC4)[C@@H]3C2
InChIInChI=1S/C16H24N4O3S/c1-15(2)11-3-4-16(15)10-24(21,22)20(12(16)7-11)8-13-17-18-14-9-23-6-5-19(13)14/h11-12H,3-10H2,1-2H3/t11-,12-,16-/m1/s1
InChIKeySYOZWAJLHNNRFT-XHBSWPGZSA-N
MW352.46 g/mol
LogP1.15
Rot. Bonds2

About (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (PubChem CID 131955311) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide.

Molecular Properties

Compound Name(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
PubChem CID131955311
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(Cc1nnc4n1CCOC4)[C@@H]3C2
InChIInChI=1S/C16H24N4O3S/c1-15(2)11-3-4-16(15)10-24(21,22)20(12(16)7-11)8-13-17-18-14-9-23-6-5-19(13)14/h11-12H,3-10H2,1-2H3/t11-,12-,16-/m1/s1
InChIKeySYOZWAJLHNNRFT-XHBSWPGZSA-N
XLogP1.15
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The IUPAC name of (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (CID 131955311) is (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide.
What is the SMILES notation for (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The canonical SMILES for (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(Cc1nnc4n1CCOC4)[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The InChIKey is SYOZWAJLHNNRFT-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-15(2)11-3-4-16(15)10-24(21,22)20(12(16)7-11)8-13-17-18-14-9-23-6-5-19(13)14/h11-12H,3-10H2,1-2H3/t11-,12-,16-/m1/s1.
What are the key properties of (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide has a molecular weight of 352.46 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide is sourced from PubChem (CID 131955311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).