tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate

C26H40F3N5O5S2Si — CID 151618643

IUPACtert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCN(c1cnc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)cc1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H40F3N5O5S2Si/c1-25(2,3)39-24(35)33-10-8-19(9-11-33)32(4)21-15-30-23(14-20(21)26(27,28)29)41(36,37)34(22-16-40-17-31-22)18-38-12-13-42(5,6)7/h14-17,19H,8-13,18H2,1-7H3
InChIKeyQOARXCRREDJMOB-UHFFFAOYSA-N
MW651.85 g/mol
LogP5.90
Rot. Bonds10

About tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 151618643) has the molecular formula C26H40F3N5O5S2Si and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID151618643
Molecular FormulaC26H40F3N5O5S2Si
Molecular Weight651.85 g/mol
Exact Mass651.22
IUPAC Nametert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCN(c1cnc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)cc1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H40F3N5O5S2Si/c1-25(2,3)39-24(35)33-10-8-19(9-11-33)32(4)21-15-30-23(14-20(21)26(27,28)29)41(36,37)34(22-16-40-17-31-22)18-38-12-13-42(5,6)7/h14-17,19H,8-13,18H2,1-7H3
InChIKeyQOARXCRREDJMOB-UHFFFAOYSA-N
XLogP5.90
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 151504519
tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 150510948
tert-butyl 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 175553378
tert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 146435377
tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 90708061
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
CID 174945035
benzyl 4-[[5-fluoro-6-(1,3-thiazol-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 161493853
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate (CID 151618643) is tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate is CN(c1cnc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)cc1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is QOARXCRREDJMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N5O5S2Si/c1-25(2,3)39-24(35)33-10-8-19(9-11-33)32(4)21-15-30-23(14-20(21)26(27,28)29)41(36,37)34(22-16-40-17-31-22)18-38-12-13-42(5,6)7/h14-17,19H,8-13,18H2,1-7H3.
What are the key properties of tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 151618643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).