tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C37H35F3N6O5S2 — CID 164579675

IUPACtert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1nccc(-c2sc(C3CCCN(C(=O)OC(C)(C)C)C3)nc2-c2cccc(-c3cc(F)cc(NS(=O)(=O)c4ccccc4)c3F)c2F)n1
InChIInChI=1S/C37H35F3N6O5S2/c1-21(47)42-35-41-16-15-28(43-35)33-32(44-34(52-33)22-10-9-17-46(20-22)36(48)51-37(2,3)4)26-14-8-13-25(30(26)39)27-18-23(38)19-29(31(27)40)45-53(49,50)24-11-6-5-7-12-24/h5-8,11-16,18-19,22,45H,9-10,17,20H2,1-4H3,(H,41,42,43,47)
InChIKeyVCPHMLGLMOITJT-UHFFFAOYSA-N
MW764.85 g/mol
LogP8.23
Rot. Bonds8

About tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 164579675) has the molecular formula C37H35F3N6O5S2 and a molecular weight of 764.85 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID164579675
Molecular FormulaC37H35F3N6O5S2
Molecular Weight764.85 g/mol
Exact Mass764.21
IUPAC Nametert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1nccc(-c2sc(C3CCCN(C(=O)OC(C)(C)C)C3)nc2-c2cccc(-c3cc(F)cc(NS(=O)(=O)c4ccccc4)c3F)c2F)n1
InChIInChI=1S/C37H35F3N6O5S2/c1-21(47)42-35-41-16-15-28(43-35)33-32(44-34(52-33)22-10-9-17-46(20-22)36(48)51-37(2,3)4)26-14-8-13-25(30(26)39)27-18-23(38)19-29(31(27)40)45-53(49,50)24-11-6-5-7-12-24/h5-8,11-16,18-19,22,45H,9-10,17,20H2,1-4H3,(H,41,42,43,47)
InChIKeyVCPHMLGLMOITJT-UHFFFAOYSA-N
XLogP8.23
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 172570400
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66914984
tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170243264
tert-butyl 7-[2-[4-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(prop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172570524
tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156701958
N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58345923
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
CID 172570267
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 172570081
[acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate
CID 167431236
tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152667102
N-[2-fluoro-3-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 175947787
tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156700306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 164579675) is tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(=O)Nc1nccc(-c2sc(C3CCCN(C(=O)OC(C)(C)C)C3)nc2-c2cccc(-c3cc(F)cc(NS(=O)(=O)c4ccccc4)c3F)c2F)n1.
What is the InChIKey of tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VCPHMLGLMOITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N6O5S2/c1-21(47)42-35-41-16-15-28(43-35)33-32(44-34(52-33)22-10-9-17-46(20-22)36(48)51-37(2,3)4)26-14-8-13-25(30(26)39)27-18-23(38)19-29(31(27)40)45-53(49,50)24-11-6-5-7-12-24/h5-8,11-16,18-19,22,45H,9-10,17,20H2,1-4H3,(H,41,42,43,47).
What are the key properties of tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 764.85 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164579675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).