tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate

C17H23F2N3O4S — CID 172594725

IUPACtert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCC(c1cnc(NC(=O)OC(C)(C)C)s1)N1CC(F)(F)CCC1=C=O
InChIInChI=1S/C17H23F2N3O4S/c1-16(2,3)26-15(24)21-14-20-7-13(27-14)12(9-25-4)22-10-17(18,19)6-5-11(22)8-23/h7,12H,5-6,9-10H2,1-4H3,(H,20,21,24)
InChIKeyHSYNZZCAHCFHIB-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594725) has the molecular formula C17H23F2N3O4S and a molecular weight of 403.45 g/mol. Its IUPAC name is tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID172594725
Molecular FormulaC17H23F2N3O4S
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Nametert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCC(c1cnc(NC(=O)OC(C)(C)C)s1)N1CC(F)(F)CCC1=C=O
InChIInChI=1S/C17H23F2N3O4S/c1-16(2,3)26-15(24)21-14-20-7-13(27-14)12(9-25-4)22-10-17(18,19)6-5-11(22)8-23/h7,12H,5-6,9-10H2,1-4H3,(H,20,21,24)
InChIKeyHSYNZZCAHCFHIB-UHFFFAOYSA-N
XLogP3.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate (CID 172594725) is tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate is COCC(c1cnc(NC(=O)OC(C)(C)C)s1)N1CC(F)(F)CCC1=C=O.
What is the InChIKey of tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is HSYNZZCAHCFHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4S/c1-16(2,3)26-15(24)21-14-20-7-13(27-14)12(9-25-4)22-10-17(18,19)6-5-11(22)8-23/h7,12H,5-6,9-10H2,1-4H3,(H,20,21,24).
What are the key properties of tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 403.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-[5,5-difluoro-2-(oxomethylidene)piperidin-1-yl]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).