tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C34H34ClF3N6O3S2 — CID 166145767

IUPACtert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(n2cnc4ccccc42)C3)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H34ClF3N6O3S2/c1-18-12-41(13-19(2)44(18)32(46)47-33(3,4)5)30-22-11-23(34(36,37)38)27(26-10-20(35)15-48-26)29-28(22)42(31(45)40-30)14-21(16-49-29)43-17-39-24-8-6-7-9-25(24)43/h6-11,15,17-19,21H,12-14,16H2,1-5H3/t18-,19+,21?
InChIKeyJLSHSNPBYQDYIK-PMSBKCLSSA-N
MW731.27 g/mol
LogP8.33
Rot. Bonds3

About tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166145767) has the molecular formula C34H34ClF3N6O3S2 and a molecular weight of 731.27 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166145767
Molecular FormulaC34H34ClF3N6O3S2
Molecular Weight731.27 g/mol
Exact Mass730.18
IUPAC Nametert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(n2cnc4ccccc42)C3)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H34ClF3N6O3S2/c1-18-12-41(13-19(2)44(18)32(46)47-33(3,4)5)30-22-11-23(34(36,37)38)27(26-10-20(35)15-48-26)29-28(22)42(31(45)40-30)14-21(16-49-29)43-17-39-24-8-6-7-9-25(24)43/h6-11,15,17-19,21H,12-14,16H2,1-5H3/t18-,19+,21?
InChIKeyJLSHSNPBYQDYIK-PMSBKCLSSA-N
XLogP8.33
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.27
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 166145767) is tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(n2cnc4ccccc42)C3)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is JLSHSNPBYQDYIK-PMSBKCLSSA-N. The full InChI is InChI=1S/C34H34ClF3N6O3S2/c1-18-12-41(13-19(2)44(18)32(46)47-33(3,4)5)30-22-11-23(34(36,37)38)27(26-10-20(35)15-48-26)29-28(22)42(31(45)40-30)14-21(16-49-29)43-17-39-24-8-6-7-9-25(24)43/h6-11,15,17-19,21H,12-14,16H2,1-5H3/t18-,19+,21?.
What are the key properties of tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 731.27 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-[12-(benzimidazol-1-yl)-8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166145767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).