tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C26H29FN2O4S2 — CID 67398624

IUPACtert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1
InChIInChI=1S/C26H29FN2O4S2/c1-25(2,3)33-23(31)26(4,5)35-24-29-20(16-34-24)14-15-32-21-12-10-19(11-13-21)28-22(30)17-6-8-18(27)9-7-17/h6-13,16H,14-15H2,1-5H3,(H,28,30)
InChIKeyOBHJDTPATCMGGO-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.37
Rot. Bonds9

About tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 67398624) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID67398624
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC Nametert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1
InChIInChI=1S/C26H29FN2O4S2/c1-25(2,3)33-23(31)26(4,5)35-24-29-20(16-34-24)14-15-32-21-12-10-19(11-13-21)28-22(30)17-6-8-18(27)9-7-17/h6-13,16H,14-15H2,1-5H3,(H,28,30)
InChIKeyOBHJDTPATCMGGO-UHFFFAOYSA-N
XLogP6.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 67398624) is tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1.
What is the InChIKey of tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is OBHJDTPATCMGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-25(2,3)33-23(31)26(4,5)35-24-29-20(16-34-24)14-15-32-21-12-10-19(11-13-21)28-22(30)17-6-8-18(27)9-7-17/h6-13,16H,14-15H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 516.66 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 67398624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).