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

C36H43ClFN7O5S — CID 172570524

IUPACtert-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
SMILESC=CCOC(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CN4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)CC3)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C36H43ClFN7O5S/c1-5-19-49-33(47)41-25-8-6-7-24(28(25)38)29-30(26-9-14-39-32(37)40-26)51-31(42-29)23-10-15-44(16-11-23)27(46)20-43-17-12-36(13-18-43)21-45(22-36)34(48)50-35(2,3)4/h5-9,14,23H,1,10-13,15-22H2,2-4H3,(H,41,47)
InChIKeyFKKWTXRYXCXHMN-UHFFFAOYSA-N
MW740.30 g/mol
LogP6.83
Rot. Bonds8

About 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

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 (PubChem CID 172570524) has the molecular formula C36H43ClFN7O5S and a molecular weight of 740.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172570524
Molecular FormulaC36H43ClFN7O5S
Molecular Weight740.30 g/mol
Exact Mass739.27
IUPAC Nametert-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
SMILESC=CCOC(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CN4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)CC3)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C36H43ClFN7O5S/c1-5-19-49-33(47)41-25-8-6-7-24(28(25)38)29-30(26-9-14-39-32(37)40-26)51-31(42-29)23-10-15-44(16-11-23)27(46)20-43-17-12-36(13-18-43)21-45(22-36)34(48)50-35(2,3)4/h5-9,14,23H,1,10-13,15-22H2,2-4H3,(H,41,47)
InChIKeyFKKWTXRYXCXHMN-UHFFFAOYSA-N
XLogP6.83
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.30
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CN4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)CC3)sc2-c2ccnc(Cl)n2)c1F.
What is the InChIKey of 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?
The InChIKey is FKKWTXRYXCXHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClFN7O5S/c1-5-19-49-33(47)41-25-8-6-7-24(28(25)38)29-30(26-9-14-39-32(37)40-26)51-31(42-29)23-10-15-44(16-11-23)27(46)20-43-17-12-36(13-18-43)21-45(22-36)34(48)50-35(2,3)4/h5-9,14,23H,1,10-13,15-22H2,2-4H3,(H,41,47).
What are the key properties of 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?
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 has a molecular weight of 740.30 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172570524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).