1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone

C24H27F3N2OS — CID 4778690

IUPAC1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone
SMILESNc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCCCC3
InChIInChI=1S/C24H27F3N2OS/c25-24(26,27)18-15-4-2-1-3-5-16(15)29-22-17(18)19(28)20(31-22)21(30)23-9-12-6-13(10-23)8-14(7-12)11-23/h12-14H,1-11,28H2
InChIKeyHZOJSUKZNDVYOB-UHFFFAOYSA-N
MW448.55 g/mol
LogP6.57
Rot. Bonds2

About 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone

1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone (PubChem CID 4778690) has the molecular formula C24H27F3N2OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone
PubChem CID4778690
Molecular FormulaC24H27F3N2OS
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone
SMILESNc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCCCC3
InChIInChI=1S/C24H27F3N2OS/c25-24(26,27)18-15-4-2-1-3-5-16(15)29-22-17(18)19(28)20(31-22)21(30)23-9-12-6-13(10-23)8-14(7-12)11-23/h12-14H,1-11,28H2
InChIKeyHZOJSUKZNDVYOB-UHFFFAOYSA-N
XLogP6.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone?
The IUPAC name of 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone (CID 4778690) is 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone.
What is the SMILES notation for 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone?
The canonical SMILES for 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone is Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCCCC3.
What is the InChIKey of 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone?
The InChIKey is HZOJSUKZNDVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2OS/c25-24(26,27)18-15-4-2-1-3-5-16(15)29-22-17(18)19(28)20(31-22)21(30)23-9-12-6-13(10-23)8-14(7-12)11-23/h12-14H,1-11,28H2.
What are the key properties of 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone?
1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone is sourced from PubChem (CID 4778690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).