tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate

C21H23FN6O3S — CID 142621286

IUPACtert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate
SMILESCCc1sc2cncn2c1C(O)c1cn(-c2ccc(NC(=O)OC(C)(C)C)cc2F)nn1
InChIInChI=1S/C21H23FN6O3S/c1-5-16-18(27-11-23-9-17(27)32-16)19(29)14-10-28(26-25-14)15-7-6-12(8-13(15)22)24-20(30)31-21(2,3)4/h6-11,19,29H,5H2,1-4H3,(H,24,30)
InChIKeyPDYBNBWILCLVHR-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate

tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate (PubChem CID 142621286) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate
PubChem CID142621286
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Nametert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate
SMILESCCc1sc2cncn2c1C(O)c1cn(-c2ccc(NC(=O)OC(C)(C)C)cc2F)nn1
InChIInChI=1S/C21H23FN6O3S/c1-5-16-18(27-11-23-9-17(27)32-16)19(29)14-10-28(26-25-14)15-7-6-12(8-13(15)22)24-20(30)31-21(2,3)4/h6-11,19,29H,5H2,1-4H3,(H,24,30)
InChIKeyPDYBNBWILCLVHR-UHFFFAOYSA-N
XLogP4.11
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate (CID 142621286) is tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate is CCc1sc2cncn2c1C(O)c1cn(-c2ccc(NC(=O)OC(C)(C)C)cc2F)nn1.
What is the InChIKey of tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate?
The InChIKey is PDYBNBWILCLVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-5-16-18(27-11-23-9-17(27)32-16)19(29)14-10-28(26-25-14)15-7-6-12(8-13(15)22)24-20(30)31-21(2,3)4/h6-11,19,29H,5H2,1-4H3,(H,24,30).
What are the key properties of tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate?
tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 142621286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).