(3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide

C11H20N4O2S2 — CID 163871594

IUPAC(3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide
SMILESCNC(=O)C[C@@H](C)N1CCSN2SCCN2C(=O)C1
InChIInChI=1S/C11H20N4O2S2/c1-9(7-10(16)12-2)13-3-5-18-15-14(4-6-19-15)11(17)8-13/h9H,3-8H2,1-2H3,(H,12,16)/t9-/m1/s1
InChIKeyPLGZOQDVWSOROV-SECBINFHSA-N
MW304.44 g/mol
LogP0.18
Rot. Bonds3

About (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide

(3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide (PubChem CID 163871594) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide.

Molecular Properties

Compound Name(3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide
PubChem CID163871594
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name(3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide
SMILESCNC(=O)C[C@@H](C)N1CCSN2SCCN2C(=O)C1
InChIInChI=1S/C11H20N4O2S2/c1-9(7-10(16)12-2)13-3-5-18-15-14(4-6-19-15)11(17)8-13/h9H,3-8H2,1-2H3,(H,12,16)/t9-/m1/s1
InChIKeyPLGZOQDVWSOROV-SECBINFHSA-N
XLogP0.18
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide?
The IUPAC name of (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide (CID 163871594) is (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide.
What is the SMILES notation for (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide?
The canonical SMILES for (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide is CNC(=O)C[C@@H](C)N1CCSN2SCCN2C(=O)C1.
What is the InChIKey of (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide?
The InChIKey is PLGZOQDVWSOROV-SECBINFHSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-9(7-10(16)12-2)13-3-5-18-15-14(4-6-19-15)11(17)8-13/h9H,3-8H2,1-2H3,(H,12,16)/t9-/m1/s1.
What are the key properties of (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide?
(3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide has a molecular weight of 304.44 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-(5-oxo-3,6,8,9-tetrahydro-2H-thiadiazolo[2,3-b][1,2,3,6]thiatriazocin-7-yl)butanamide is sourced from PubChem (CID 163871594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).