(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H27N5O3 — CID 97130092

About (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97130092) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

• Compound Name: (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
• PubChem CID: 97130092
• Molecular Formula: C20H27N5O3
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.21
• IUPAC Name: (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
• SMILES: C=CCN1CC[C@@]2(CCC1=O)CN(Cc1nc(-c3ccco3)no1)CCN2C
• InChI: InChI=1S/C20H27N5O3/c1-3-9-25-10-8-20(7-6-18(25)26)15-24(12-11-23(20)2)14-17-21-19(22-28-17)16-5-4-13-27-16/h3-5,13H,1,6-12,14-15H2,2H3/t20-/m0/s1
• InChIKey: WJULYYBCJXVYPJ-FQEVSTJZSA-N
• XLogP: 2.01
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

The IUPAC name of (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97130092) is (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

What is the SMILES notation for (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

The canonical SMILES for (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CC[C@@]2(CCC1=O)CN(Cc1nc(-c3ccco3)no1)CCN2C.

What is the InChIKey of (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

The InChIKey is WJULYYBCJXVYPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-9-25-10-8-20(7-6-18(25)26)15-24(12-11-23(20)2)14-17-21-19(22-28-17)16-5-4-13-27-16/h3-5,13H,1,6-12,14-15H2,2H3/t20-/m0/s1.

What are the key properties of (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 385.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97130092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).