tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate

C22H27FN2O4S — CID 119038010

IUPACtert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(O)C(CNC(=O)c2cnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C22H27FN2O4S/c1-22(2,3)29-21(28)14-9-15(17(26)10-14)11-25-20(27)18-12-24-19(30-18)8-13-4-6-16(23)7-5-13/h4-7,12,14-15,17,26H,8-11H2,1-3H3,(H,25,27)
InChIKeyHHMMLGATHJCXOW-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate

tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 119038010) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID119038010
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(O)C(CNC(=O)c2cnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C22H27FN2O4S/c1-22(2,3)29-21(28)14-9-15(17(26)10-14)11-25-20(27)18-12-24-19(30-18)8-13-4-6-16(23)7-5-13/h4-7,12,14-15,17,26H,8-11H2,1-3H3,(H,25,27)
InChIKeyHHMMLGATHJCXOW-UHFFFAOYSA-N
XLogP3.33
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate (CID 119038010) is tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate is CC(C)(C)OC(=O)C1CC(O)C(CNC(=O)c2cnc(Cc3ccc(F)cc3)s2)C1.
What is the InChIKey of tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is HHMMLGATHJCXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-22(2,3)29-21(28)14-9-15(17(26)10-14)11-25-20(27)18-12-24-19(30-18)8-13-4-6-16(23)7-5-13/h4-7,12,14-15,17,26H,8-11H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 119038010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).