(9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C22H26N2O3S2 — CID 43849069

About (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 43849069) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 43849069
• Molecular Formula: C22H26N2O3S2
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.14
• IUPAC Name: (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccco1)C1C3CCC(C3)C1S2)N1CCCCC1
• InChI: InChI=1S/C22H26N2O3S2/c25-16(23-8-2-1-3-9-23)12-24-21-20(29-22(24)26)18(15-5-4-10-27-15)17-13-6-7-14(11-13)19(17)28-21/h4-5,10,13-14,17-19H,1-3,6-9,11-12H2/t13?,14?,17?,18-,19?/m0/s1
• InChIKey: BMQBASCZSAKQHJ-FFSVJDAHSA-N
• XLogP: 4.17
• TPSA: 55.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 43849069) is (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(Cn1c2c(sc1=O)[C@@H](c1ccco1)C1C3CCC(C3)C1S2)N1CCCCC1.

What is the InChIKey of (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is BMQBASCZSAKQHJ-FFSVJDAHSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c25-16(23-8-2-1-3-9-23)12-24-21-20(29-22(24)26)18(15-5-4-10-27-15)17-13-6-7-14(11-13)19(17)28-21/h4-5,10,13-14,17-19H,1-3,6-9,11-12H2/t13?,14?,17?,18-,19?/m0/s1.

What are the key properties of (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 430.60 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 43849069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).