7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H25N5O5S — CID 130475091

About 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475091) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475091
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3COC3)cc2)C1
• InChI: InChI=1S/C26H25N5O5S/c1-2-20(32)30-11-3-4-15(12-30)28-24(33)23-22-21-19(9-10-27-25(21)37-23)31(26(34)29-22)16-5-7-17(8-6-16)36-18-13-35-14-18/h2,5-10,15,18H,1,3-4,11-14H2,(H,28,33)(H,29,34)
• InChIKey: DSEVQLOLIQOLJM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475091) is 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3COC3)cc2)C1.

What is the InChIKey of 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is DSEVQLOLIQOLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-2-20(32)30-11-3-4-15(12-30)28-24(33)23-22-21-19(9-10-27-25(21)37-23)31(26(34)29-22)16-5-7-17(8-6-16)36-18-13-35-14-18/h2,5-10,15,18H,1,3-4,11-14H2,(H,28,33)(H,29,34).

What are the key properties of 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).