tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate

C26H34ClF3N6O3S — CID 164541665

IUPACtert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
SMILESCN1CCN(C[C@H]2CSc3c(Cl)c(C(F)(F)F)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(=O)n2c34)CC1
InChIInChI=1S/C26H34ClF3N6O3S/c1-25(2,3)39-24(38)35-11-9-34(10-12-35)22-17-13-18(26(28,29)30)19(27)21-20(17)36(23(37)31-22)16(15-40-21)14-33-7-5-32(4)6-8-33/h13,16H,5-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyGENFPZDSWZGOMP-INIZCTEOSA-N
MW603.11 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate (PubChem CID 164541665) has the molecular formula C26H34ClF3N6O3S and a molecular weight of 603.11 g/mol. Its IUPAC name is tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
PubChem CID164541665
Molecular FormulaC26H34ClF3N6O3S
Molecular Weight603.11 g/mol
Exact Mass602.21
IUPAC Nametert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
SMILESCN1CCN(C[C@H]2CSc3c(Cl)c(C(F)(F)F)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(=O)n2c34)CC1
InChIInChI=1S/C26H34ClF3N6O3S/c1-25(2,3)39-24(38)35-11-9-34(10-12-35)22-17-13-18(26(28,29)30)19(27)21-20(17)36(23(37)31-22)16(15-40-21)14-33-7-5-32(4)6-8-33/h13,16H,5-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyGENFPZDSWZGOMP-INIZCTEOSA-N
XLogP4.02
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.11
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
CID 172513802
tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506921
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506923
tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156507349
tert-butyl 4-[8-(3-chloro-4-fluorophenyl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115500
tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164542401
tert-butyl (2S,5S)-4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507252
tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507435
tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115557
tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156507246
8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156521157
tert-butyl (3S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156797542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate (CID 164541665) is tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate is CN1CCN(C[C@H]2CSc3c(Cl)c(C(F)(F)F)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(=O)n2c34)CC1.
What is the InChIKey of tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
The InChIKey is GENFPZDSWZGOMP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H34ClF3N6O3S/c1-25(2,3)39-24(38)35-11-9-34(10-12-35)22-17-13-18(26(28,29)30)19(27)21-20(17)36(23(37)31-22)16(15-40-21)14-33-7-5-32(4)6-8-33/h13,16H,5-12,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate has a molecular weight of 603.11 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164541665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).