N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

C21H27N3O3S2 — CID 86815865

About N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 86815865) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
• PubChem CID: 86815865
• Molecular Formula: C21H27N3O3S2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.15
• IUPAC Name: N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
• SMILES: O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1(C2CC2)CCOCC1
• InChI: InChI=1S/C21H27N3O3S2/c25-17(24-21(13-4-5-13)7-9-27-10-8-21)6-11-28-12-16-22-19(26)18-14-2-1-3-15(14)29-20(18)23-16/h13H,1-12H2,(H,24,25)(H,22,23,26)
• InChIKey: IKQDHLDHLMXXMQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The IUPAC name of N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 86815865) is N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1(C2CC2)CCOCC1.

What is the InChIKey of N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The InChIKey is IKQDHLDHLMXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-17(24-21(13-4-5-13)7-9-27-10-8-21)6-11-28-12-16-22-19(26)18-14-2-1-3-15(14)29-20(18)23-16/h13H,1-12H2,(H,24,25)(H,22,23,26).

What are the key properties of N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 433.60 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclopropyloxan-4-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 86815865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).