5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H16N4O2S — CID 114513888

IUPAC5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCNc1nnc(CN2C(=O)C3CC(C)CC3C2=O)s1
InChIInChI=1S/C12H16N4O2S/c1-6-3-7-8(4-6)11(18)16(10(7)17)5-9-14-15-12(13-2)19-9/h6-8H,3-5H2,1-2H3,(H,13,15)
InChIKeyLLVOOYIBDRGWAF-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds3

About 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513888) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513888
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCNc1nnc(CN2C(=O)C3CC(C)CC3C2=O)s1
InChIInChI=1S/C12H16N4O2S/c1-6-3-7-8(4-6)11(18)16(10(7)17)5-9-14-15-12(13-2)19-9/h6-8H,3-5H2,1-2H3,(H,13,15)
InChIKeyLLVOOYIBDRGWAF-UHFFFAOYSA-N
XLogP1.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513888) is 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CNc1nnc(CN2C(=O)C3CC(C)CC3C2=O)s1.
What is the InChIKey of 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is LLVOOYIBDRGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6-3-7-8(4-6)11(18)16(10(7)17)5-9-14-15-12(13-2)19-9/h6-8H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 280.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).