N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C18H23N3O3S2 — CID 2637182

About N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 2637182) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• PubChem CID: 2637182
• Molecular Formula: C18H23N3O3S2
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.12
• IUPAC Name: N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• SMILES: COCCCn1c(SCC(=O)NC2CC2)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C18H23N3O3S2/c1-24-9-3-8-21-17(23)15-12-4-2-5-13(12)26-16(15)20-18(21)25-10-14(22)19-11-6-7-11/h11H,2-10H2,1H3,(H,19,22)
• InChIKey: JOMMJICJPZMLAL-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 2637182) is N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NC2CC2)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The InChIKey is JOMMJICJPZMLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-24-9-3-8-21-17(23)15-12-4-2-5-13(12)26-16(15)20-18(21)25-10-14(22)19-11-6-7-11/h11H,2-10H2,1H3,(H,19,22).

What are the key properties of N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 393.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 2637182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).