8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C29H27F5N6O3S2 — CID 166531812

About 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 166531812) has the molecular formula C29H27F5N6O3S2 and a molecular weight of 666.70 g/mol. Its IUPAC name is 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 166531812
• Molecular Formula: C29H27F5N6O3S2
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.15
• IUPAC Name: 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)c6sc(N)nc56)c(C(F)(F)F)cc24)SCC3COC)C[C@@H]1C
• InChI: InChI=1S/C29H27F5N6O3S2/c1-5-19(41)39-12(2)8-38(9-13(39)3)26-15-6-16(29(32,33)34)20(21-17(30)7-18(31)24-22(21)36-27(35)45-24)25-23(15)40(28(42)37-26)14(10-43-4)11-44-25/h5-7,12-14H,1,8-11H2,2-4H3,(H2,35,36)/t12-,13+,14?
• InChIKey: LAICFHZDNSQWBM-PBWFPOADSA-N
• XLogP: 5.46
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 166531812) is 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)c6sc(N)nc56)c(C(F)(F)F)cc24)SCC3COC)C[C@@H]1C.

What is the InChIKey of 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is LAICFHZDNSQWBM-PBWFPOADSA-N. The full InChI is InChI=1S/C29H27F5N6O3S2/c1-5-19(41)39-12(2)8-38(9-13(39)3)26-15-6-16(29(32,33)34)20(21-17(30)7-18(31)24-22(21)36-27(35)45-24)25-23(15)40(28(42)37-26)14(10-43-4)11-44-25/h5-7,12-14H,1,8-11H2,2-4H3,(H2,35,36)/t12-,13+,14?.

What are the key properties of 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 666.70 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 166531812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).