[4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone

C26H30Cl2N4OS — CID 93122675

About [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone

[4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone (PubChem CID 93122675) has the molecular formula C26H30Cl2N4OS and a molecular weight of 517.53 g/mol. Its IUPAC name is [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone
• PubChem CID: 93122675
• Molecular Formula: C26H30Cl2N4OS
• Molecular Weight: 517.53 g/mol
• Exact Mass: 516.15
• IUPAC Name: [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone
• SMILES: CC[C@H](C)c1nc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2c3c(sc2n1)CCCCC3
• InChI: InChI=1S/C26H30Cl2N4OS/c1-3-16(2)23-29-24(22-19-7-5-4-6-8-21(19)34-25(22)30-23)31-11-13-32(14-12-31)26(33)18-10-9-17(27)15-20(18)28/h9-10,15-16H,3-8,11-14H2,1-2H3/t16-/m0/s1
• InChIKey: PPIGPYAPUZRPKC-INIZCTEOSA-N
• XLogP: 6.74
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone?

The IUPAC name of [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone (CID 93122675) is [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone.

What is the SMILES notation for [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone?

The canonical SMILES for [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone is CC[C@H](C)c1nc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c2c3c(sc2n1)CCCCC3.

What is the InChIKey of [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone?

The InChIKey is PPIGPYAPUZRPKC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30Cl2N4OS/c1-3-16(2)23-29-24(22-19-7-5-4-6-8-21(19)34-25(22)30-23)31-11-13-32(14-12-31)26(33)18-10-9-17(27)15-20(18)28/h9-10,15-16H,3-8,11-14H2,1-2H3/t16-/m0/s1.

What are the key properties of [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone?

[4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone has a molecular weight of 517.53 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2S)-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]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 93122675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).