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

C23H25N3O2S2 — CID 25490322

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

(2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide (PubChem CID 25490322) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide
• PubChem CID: 25490322
• Molecular Formula: C23H25N3O2S2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.14
• IUPAC Name: (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide
• SMILES: CC(C)n1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C23H25N3O2S2/c1-13(2)26-22(28)18-16-9-6-10-17(16)29-21(18)25-23(26)30-19(14-7-4-3-5-8-14)20(27)24-15-11-12-15/h3-5,7-8,13,15,19H,6,9-12H2,1-2H3,(H,24,27)/t19-/m1/s1
• InChIKey: DEYOTINVZKJZQI-LJQANCHMSA-N
• XLogP: 4.64
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide (CID 25490322) is (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide.

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

The canonical SMILES for (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide is CC(C)n1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CCC3.

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

The InChIKey is DEYOTINVZKJZQI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-13(2)26-22(28)18-16-9-6-10-17(16)29-21(18)25-23(26)30-19(14-7-4-3-5-8-14)20(27)24-15-11-12-15/h3-5,7-8,13,15,19H,6,9-12H2,1-2H3,(H,24,27)/t19-/m1/s1.

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

(2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 439.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 25490322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).