N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C27H27F3N4O4S — CID 90727371

IUPACN-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cs1
InChIInChI=1S/C27H27F3N4O4S/c28-27(29,30)38-22-10-8-21(9-11-22)37-18-24(35)31-17-25-32-23(19-39-25)26(36)34-15-13-33(14-16-34)12-4-7-20-5-2-1-3-6-20/h1-11,19H,12-18H2,(H,31,35)
InChIKeyVQBAUCBSJKREKJ-UHFFFAOYSA-N
MW560.60 g/mol
LogP4.21
Rot. Bonds10

About N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 90727371) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID90727371
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC NameN-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cs1
InChIInChI=1S/C27H27F3N4O4S/c28-27(29,30)38-22-10-8-21(9-11-22)37-18-24(35)31-17-25-32-23(19-39-25)26(36)34-15-13-33(14-16-34)12-4-7-20-5-2-1-3-6-20/h1-11,19H,12-18H2,(H,31,35)
InChIKeyVQBAUCBSJKREKJ-UHFFFAOYSA-N
XLogP4.21
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 90727371) is N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cs1.
What is the InChIKey of N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is VQBAUCBSJKREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c28-27(29,30)38-22-10-8-21(9-11-22)37-18-24(35)31-17-25-32-23(19-39-25)26(36)34-15-13-33(14-16-34)12-4-7-20-5-2-1-3-6-20/h1-11,19H,12-18H2,(H,31,35).
What are the key properties of N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 560.60 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 90727371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).