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

C15H21F2N3O4S — CID 172594744

IUPACtert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CO)N2CC(F)(F)CCC2=O)s1
InChIInChI=1S/C15H21F2N3O4S/c1-14(2,3)24-13(23)19-12-18-6-10(25-12)9(7-21)20-8-15(16,17)5-4-11(20)22/h6,9,21H,4-5,7-8H2,1-3H3,(H,18,19,23)
InChIKeyZPBXJLRRURJDQN-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.78
Rot. Bonds4

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

tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594744) has the molecular formula C15H21F2N3O4S and a molecular weight of 377.41 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID172594744
Molecular FormulaC15H21F2N3O4S
Molecular Weight377.41 g/mol
Exact Mass377.12
IUPAC Nametert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CO)N2CC(F)(F)CCC2=O)s1
InChIInChI=1S/C15H21F2N3O4S/c1-14(2,3)24-13(23)19-12-18-6-10(25-12)9(7-21)20-8-15(16,17)5-4-11(20)22/h6,9,21H,4-5,7-8H2,1-3H3,(H,18,19,23)
InChIKeyZPBXJLRRURJDQN-UHFFFAOYSA-N
XLogP2.78
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-hydroxyethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate (CID 172594744) is tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-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-hydroxyethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(CO)N2CC(F)(F)CCC2=O)s1.
What is the InChIKey of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ZPBXJLRRURJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4S/c1-14(2,3)24-13(23)19-12-18-6-10(25-12)9(7-21)20-8-15(16,17)5-4-11(20)22/h6,9,21H,4-5,7-8H2,1-3H3,(H,18,19,23).
What are the key properties of tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-hydroxyethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 377.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxyethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).