tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate

C25H30FN3O5S — CID 87844420

IUPACtert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1csc(-c2ccccc2)n1)C(=O)CF
InChIInChI=1S/C25H30FN3O5S/c1-25(2,3)34-21(31)13-17(20(30)14-26)27-22(32)19-11-7-8-12-29(19)24(33)18-15-35-23(28-18)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3,(H,27,32)/t17?,19-/m0/s1
InChIKeyXKONPTGNSKTTDJ-NNBQYGFHSA-N
MW503.60 g/mol
LogP3.56
Rot. Bonds8

About tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate

tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate (PubChem CID 87844420) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate
PubChem CID87844420
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1csc(-c2ccccc2)n1)C(=O)CF
InChIInChI=1S/C25H30FN3O5S/c1-25(2,3)34-21(31)13-17(20(30)14-26)27-22(32)19-11-7-8-12-29(19)24(33)18-15-35-23(28-18)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3,(H,27,32)/t17?,19-/m0/s1
InChIKeyXKONPTGNSKTTDJ-NNBQYGFHSA-N
XLogP3.56
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate?
The IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate (CID 87844420) is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate is CC(C)(C)OC(=O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1csc(-c2ccccc2)n1)C(=O)CF.
What is the InChIKey of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate?
The InChIKey is XKONPTGNSKTTDJ-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-25(2,3)34-21(31)13-17(20(30)14-26)27-22(32)19-11-7-8-12-29(19)24(33)18-15-35-23(28-18)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3,(H,27,32)/t17?,19-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate?
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate has a molecular weight of 503.60 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 87844420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).