[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone

C30H40N4O2S — CID 93122735

About [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone

[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone (PubChem CID 93122735) has the molecular formula C30H40N4O2S and a molecular weight of 520.74 g/mol. Its IUPAC name is [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone
• PubChem CID: 93122735
• Molecular Formula: C30H40N4O2S
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.29
• IUPAC Name: [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCN(c3nc([C@H](C)CC)nc4sc5c(c34)CCCCC5)CC2)cc1
• InChI: InChI=1S/C30H40N4O2S/c1-4-6-20-36-23-14-12-22(13-15-23)30(35)34-18-16-33(17-19-34)28-26-24-10-8-7-9-11-25(24)37-29(26)32-27(31-28)21(3)5-2/h12-15,21H,4-11,16-20H2,1-3H3/t21-/m1/s1
• InChIKey: BIQNYDSOEUXINR-OAQYLSRUSA-N
• XLogP: 6.61
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
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 [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone?

The IUPAC name of [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone (CID 93122735) is [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone.

What is the SMILES notation for [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone?

The canonical SMILES for [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCN(c3nc([C@H](C)CC)nc4sc5c(c34)CCCCC5)CC2)cc1.

What is the InChIKey of [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone?

The InChIKey is BIQNYDSOEUXINR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H40N4O2S/c1-4-6-20-36-23-14-12-22(13-15-23)30(35)34-18-16-33(17-19-34)28-26-24-10-8-7-9-11-25(24)37-29(26)32-27(31-28)21(3)5-2/h12-15,21H,4-11,16-20H2,1-3H3/t21-/m1/s1.

What are the key properties of [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone?

[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone has a molecular weight of 520.74 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone is sourced from PubChem (CID 93122735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).