tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate

C28H35ClFN5O4S2 — CID 172570267

IUPACtert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(CCC3CCN(C(=O)OC(C)(C)C)CC3)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C28H35ClFN5O4S2/c1-5-17-41(37,38)34-20-8-6-7-19(23(20)30)24-25(21-11-14-31-26(29)32-21)40-22(33-24)10-9-18-12-15-35(16-13-18)27(36)39-28(2,3)4/h6-8,11,14,18,34H,5,9-10,12-13,15-17H2,1-4H3
InChIKeyITPPMTSMEUNHEV-UHFFFAOYSA-N
MW624.20 g/mol
LogP6.79
Rot. Bonds9

About tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 172570267) has the molecular formula C28H35ClFN5O4S2 and a molecular weight of 624.20 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
PubChem CID172570267
Molecular FormulaC28H35ClFN5O4S2
Molecular Weight624.20 g/mol
Exact Mass623.18
IUPAC Nametert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(CCC3CCN(C(=O)OC(C)(C)C)CC3)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C28H35ClFN5O4S2/c1-5-17-41(37,38)34-20-8-6-7-19(23(20)30)24-25(21-11-14-31-26(29)32-21)40-22(33-24)10-9-18-12-15-35(16-13-18)27(36)39-28(2,3)4/h6-8,11,14,18,34H,5,9-10,12-13,15-17H2,1-4H3
InChIKeyITPPMTSMEUNHEV-UHFFFAOYSA-N
XLogP6.79
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.20
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2nc(CCC3CCN(C(=O)OC(C)(C)C)CC3)sc2-c2ccnc(Cl)n2)c1F.
What is the InChIKey of tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is ITPPMTSMEUNHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O4S2/c1-5-17-41(37,38)34-20-8-6-7-19(23(20)30)24-25(21-11-14-31-26(29)32-21)40-22(33-24)10-9-18-12-15-35(16-13-18)27(36)39-28(2,3)4/h6-8,11,14,18,34H,5,9-10,12-13,15-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 624.20 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 172570267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).