ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate

C20H26N4O3S — CID 23859609

About ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate

ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate (PubChem CID 23859609) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate
• PubChem CID: 23859609
• Molecular Formula: C20H26N4O3S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.17
• IUPAC Name: ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2sc3nc4c(cc3c2N)CCCCC4)CC1
• InChI: InChI=1S/C20H26N4O3S/c1-2-27-20(26)24-10-8-23(9-11-24)19(25)17-16(21)14-12-13-6-4-3-5-7-15(13)22-18(14)28-17/h12H,2-11,21H2,1H3
• InChIKey: GFJJCTRCPSFZIN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate?

The IUPAC name of ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate (CID 23859609) is ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2sc3nc4c(cc3c2N)CCCCC4)CC1.

What is the InChIKey of ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate?

The InChIKey is GFJJCTRCPSFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-2-27-20(26)24-10-8-23(9-11-24)19(25)17-16(21)14-12-13-6-4-3-5-7-15(13)22-18(14)28-17/h12H,2-11,21H2,1H3.

What are the key properties of ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate?

ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 23859609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).