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

C13H21N3O2S2 — CID 164629461

IUPACN-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(N[C@H]2CCS(=O)(=O)C3(CCC3)C2)n1
InChIInChI=1S/C13H21N3O2S2/c1-9(2)11-15-12(19-16-11)14-10-4-7-20(17,18)13(8-10)5-3-6-13/h9-10H,3-8H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyQGOQEBDXDKKRQQ-JTQLQIEISA-N
MW315.46 g/mol
LogP2.57
Rot. Bonds3

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

N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 164629461) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID164629461
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC NameN-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(N[C@H]2CCS(=O)(=O)C3(CCC3)C2)n1
InChIInChI=1S/C13H21N3O2S2/c1-9(2)11-15-12(19-16-11)14-10-4-7-20(17,18)13(8-10)5-3-6-13/h9-10H,3-8H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyQGOQEBDXDKKRQQ-JTQLQIEISA-N
XLogP2.57
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclohexyl-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 128848948
N-[(8S)-5,5-dioxo-5lambda6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 164631875
N-[[4-[[3-(3,3-difluorocyclobutyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 117784896
N-(5,5-dioxo-5lambda6-thiaspiro[3.5]nonan-8-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 138020087
N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267447
3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
CID 65271622
N-(1,1-dioxothian-4-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271624
3-cyclopropyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
CID 65271625
N-(1,1-dioxothian-4-yl)-3-propyl-1,2,4-thiadiazol-5-amine
CID 65271680
N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65271681
N-(1,1-dioxothian-3-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65272954
N-(1-methylsulfonylpropan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65273941

Frequently Asked Questions

What is the IUPAC name of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 164629461) is N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-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-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(N[C@H]2CCS(=O)(=O)C3(CCC3)C2)n1.
What is the InChIKey of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is QGOQEBDXDKKRQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-9(2)11-15-12(19-16-11)14-10-4-7-20(17,18)13(8-10)5-3-6-13/h9-10H,3-8H2,1-2H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(8S)-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 315.46 g/mol, XLogP of 2.57, 3 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-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 164629461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).