ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C17H20N8O3S2 — CID 55637831

About ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55637831) has the molecular formula C17H20N8O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 55637831
• Molecular Formula: C17H20N8O3S2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.11
• IUPAC Name: ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nnc(SCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)s1
• InChI: InChI=1S/C17H20N8O3S2/c1-5-28-16(27)21-15-22-23-17(30-15)29-8-13(26)20-12-7-11(4)24-25(12)14-18-9(2)6-10(3)19-14/h6-7H,5,8H2,1-4H3,(H,20,26)(H,21,22,27)
• InChIKey: QYSJEUWHUAIGJV-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55637831) is ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)s1.

What is the InChIKey of ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is QYSJEUWHUAIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3S2/c1-5-28-16(27)21-15-22-23-17(30-15)29-8-13(26)20-12-7-11(4)24-25(12)14-18-9(2)6-10(3)19-14/h6-7H,5,8H2,1-4H3,(H,20,26)(H,21,22,27).

What are the key properties of ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 448.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55637831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).