2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C27H26F3N5O4S — CID 66840542

IUPAC2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)19-2-1-3-20(14-19)32-23(36)17-39-22-6-4-18(5-7-22)25(37)35-15-21(16-35)33-9-11-34(12-10-33)26(38)24-31-8-13-40-24/h1-8,13-14,21H,9-12,15-17H2,(H,32,36)
InChIKeyQOYLBZYJSDUSCE-UHFFFAOYSA-N
MW573.60 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 66840542) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID66840542
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)19-2-1-3-20(14-19)32-23(36)17-39-22-6-4-18(5-7-22)25(37)35-15-21(16-35)33-9-11-34(12-10-33)26(38)24-31-8-13-40-24/h1-8,13-14,21H,9-12,15-17H2,(H,32,36)
InChIKeyQOYLBZYJSDUSCE-UHFFFAOYSA-N
XLogP3.46
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 66840542) is 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QOYLBZYJSDUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c28-27(29,30)19-2-1-3-20(14-19)32-23(36)17-39-22-6-4-18(5-7-22)25(37)35-15-21(16-35)33-9-11-34(12-10-33)26(38)24-31-8-13-40-24/h1-8,13-14,21H,9-12,15-17H2,(H,32,36).
What are the key properties of 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 573.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 66840542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).