7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione

C50H63FN12O7S — CID 158376374

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione (PubChem CID 158376374) has the molecular formula C50H63FN12O7S and a molecular weight of 995.20 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

• Compound Name: 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
• PubChem CID: 158376374
• Molecular Formula: C50H63FN12O7S
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.46
• IUPAC Name: 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
• SMILES: CCn1c(=O)oc2c(N3CCNCC3)cccc21.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1
• InChI: InChI=1S/C14H19N3O2.C13H17N3O2.C12H14FN3O2.C11H13N3OS/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h4-6,9-10,15H,7-8H2,1-3H3;3-5,14H,2,6-9H2,1H3;6-7,14H,2-5H2,1H3;1-3,12H,4-7H2,(H,13,16)/t9-,10+
• InChIKey: MDPGSJJLKZDXNK-UKNWTWPHSA-N
• XLogP: 4.92
• TPSA: 195.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?

The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione (CID 158376374) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione.

What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?

The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione is CCn1c(=O)oc2c(N3CCNCC3)cccc21.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1.

What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?

The InChIKey is MDPGSJJLKZDXNK-UKNWTWPHSA-N. The full InChI is InChI=1S/C14H19N3O2.C13H17N3O2.C12H14FN3O2.C11H13N3OS/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h4-6,9-10,15H,7-8H2,1-3H3;3-5,14H,2,6-9H2,1H3;6-7,14H,2-5H2,1H3;1-3,12H,4-7H2,(H,13,16)/t9-,10+;;;.

What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione has a molecular weight of 995.20 g/mol, XLogP of 4.92, 5 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 158376374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).