N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

C18H22N4O2S2 — CID 2458066

About N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (PubChem CID 2458066) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
• PubChem CID: 2458066
• Molecular Formula: C18H22N4O2S2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.12
• IUPAC Name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
• SMILES: O=C(CSc1ncnc2sc3c(c12)CCC3)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H22N4O2S2/c23-14(19-7-3-9-22-8-2-6-15(22)24)10-25-17-16-12-4-1-5-13(12)26-18(16)21-11-20-17/h11H,1-10H2,(H,19,23)
• InChIKey: SROBPHTZOGRBNF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?

The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (CID 2458066) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?

The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is O=C(CSc1ncnc2sc3c(c12)CCC3)NCCCN1CCCC1=O.

What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?

The InChIKey is SROBPHTZOGRBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c23-14(19-7-3-9-22-8-2-6-15(22)24)10-25-17-16-12-4-1-5-13(12)26-18(16)21-11-20-17/h11H,1-10H2,(H,19,23).

What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide has a molecular weight of 390.53 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is sourced from PubChem (CID 2458066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).