N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H14F3N3O2S2 — CID 164631875

IUPACN-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CC[C@H](Nc2nc(C(F)(F)F)ns2)CC12CCC2
InChIInChI=1S/C11H14F3N3O2S2/c12-11(13,14)8-16-9(20-17-8)15-7-2-5-21(18,19)10(6-7)3-1-4-10/h7H,1-6H2,(H,15,16,17)/t7-/m0/s1
InChIKeyVBZRVOUADAZIBM-ZETCQYMHSA-N
MW341.38 g/mol
LogP2.47
Rot. Bonds2

About N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 164631875) has the molecular formula C11H14F3N3O2S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID164631875
Molecular FormulaC11H14F3N3O2S2
Molecular Weight341.38 g/mol
Exact Mass341.05
IUPAC NameN-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CC[C@H](Nc2nc(C(F)(F)F)ns2)CC12CCC2
InChIInChI=1S/C11H14F3N3O2S2/c12-11(13,14)8-16-9(20-17-8)15-7-2-5-21(18,19)10(6-7)3-1-4-10/h7H,1-6H2,(H,15,16,17)/t7-/m0/s1
InChIKeyVBZRVOUADAZIBM-ZETCQYMHSA-N
XLogP2.47
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 164631875) is N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is O=S1(=O)CC[C@H](Nc2nc(C(F)(F)F)ns2)CC12CCC2.
What is the InChIKey of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is VBZRVOUADAZIBM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F3N3O2S2/c12-11(13,14)8-16-9(20-17-8)15-7-2-5-21(18,19)10(6-7)3-1-4-10/h7H,1-6H2,(H,15,16,17)/t7-/m0/s1.
What are the key properties of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 341.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 164631875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).