2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C15H18N6O2S3 — CID 20939383

About 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 20939383) has the molecular formula C15H18N6O2S3 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 20939383
• Molecular Formula: C15H18N6O2S3
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.07
• IUPAC Name: 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CC(C)C(=O)Nc1nnc(SCc2cc(=O)n3nc(C(C)C)sc3n2)s1
• InChI: InChI=1S/C15H18N6O2S3/c1-7(2)11(23)17-13-18-19-15(26-13)24-6-9-5-10(22)21-14(16-9)25-12(20-21)8(3)4/h5,7-8H,6H2,1-4H3,(H,17,18,23)
• InChIKey: FKBGNOBUYPTKMU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 20939383) is 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C)C(=O)Nc1nnc(SCc2cc(=O)n3nc(C(C)C)sc3n2)s1.

What is the InChIKey of 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is FKBGNOBUYPTKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S3/c1-7(2)11(23)17-13-18-19-15(26-13)24-6-9-5-10(22)21-14(16-9)25-12(20-21)8(3)4/h5,7-8H,6H2,1-4H3,(H,17,18,23).

What are the key properties of 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 410.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 20939383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).