tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate

C21H28FN3O3S — CID 68746268

IUPACtert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)OC(C)(C)C)c(F)c3)s2)CC1
InChIInChI=1S/C21H28FN3O3S/c1-5-25-10-8-21(27,9-11-25)18-23-13-17(29-18)14-6-7-16(15(22)12-14)24-19(26)28-20(2,3)4/h6-7,12-13,27H,5,8-11H2,1-4H3,(H,24,26)
InChIKeyCJXDBANSXWZNSP-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate

tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate (PubChem CID 68746268) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate
PubChem CID68746268
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)OC(C)(C)C)c(F)c3)s2)CC1
InChIInChI=1S/C21H28FN3O3S/c1-5-25-10-8-21(27,9-11-25)18-23-13-17(29-18)14-6-7-16(15(22)12-14)24-19(26)28-20(2,3)4/h6-7,12-13,27H,5,8-11H2,1-4H3,(H,24,26)
InChIKeyCJXDBANSXWZNSP-UHFFFAOYSA-N
XLogP4.60
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate (CID 68746268) is tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate is CCN1CCC(O)(c2ncc(-c3ccc(NC(=O)OC(C)(C)C)c(F)c3)s2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate?
The InChIKey is CJXDBANSXWZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-5-25-10-8-21(27,9-11-25)18-23-13-17(29-18)14-6-7-16(15(22)12-14)24-19(26)28-20(2,3)4/h6-7,12-13,27H,5,8-11H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate?
tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 68746268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).