tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate

C19H28F2N4O4S — CID 172594762

IUPACtert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CN2CCOCC2)N2CC(F)(F)CCC2=O)s1
InChIInChI=1S/C19H28F2N4O4S/c1-18(2,3)29-17(27)23-16-22-10-14(30-16)13(11-24-6-8-28-9-7-24)25-12-19(20,21)5-4-15(25)26/h10,13H,4-9,11-12H2,1-3H3,(H,22,23,27)
InChIKeySVMPGRMHYONIAU-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594762) has the molecular formula C19H28F2N4O4S and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID172594762
Molecular FormulaC19H28F2N4O4S
Molecular Weight446.52 g/mol
Exact Mass446.18
IUPAC Nametert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CN2CCOCC2)N2CC(F)(F)CCC2=O)s1
InChIInChI=1S/C19H28F2N4O4S/c1-18(2,3)29-17(27)23-16-22-10-14(30-16)13(11-24-6-8-28-9-7-24)25-12-19(20,21)5-4-15(25)26/h10,13H,4-9,11-12H2,1-3H3,(H,22,23,27)
InChIKeySVMPGRMHYONIAU-UHFFFAOYSA-N
XLogP3.12
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate (CID 172594762) is tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(CN2CCOCC2)N2CC(F)(F)CCC2=O)s1.
What is the InChIKey of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is SVMPGRMHYONIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O4S/c1-18(2,3)29-17(27)23-16-22-10-14(30-16)13(11-24-6-8-28-9-7-24)25-12-19(20,21)5-4-15(25)26/h10,13H,4-9,11-12H2,1-3H3,(H,22,23,27).
What are the key properties of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 446.52 g/mol, XLogP of 3.12, 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-oxopiperidin-1-yl)-2-morpholin-4-ylethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).