1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H16F3N3O2S — CID 134005272

IUPAC1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-20-7-1-10(19)17-3-5-18(6-4-17)11-16-2-8-21-11/h2,8H,1,3-7,9H2
InChIKeyBHYUUPXADJNHKF-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.76
Rot. Bonds5

About 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 134005272) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID134005272
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-20-7-1-10(19)17-3-5-18(6-4-17)11-16-2-8-21-11/h2,8H,1,3-7,9H2
InChIKeyBHYUUPXADJNHKF-UHFFFAOYSA-N
XLogP1.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-propan-2-yloxypropyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 53521362
3-Propoxy-1-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propan-1-one
CID 175827574
1-[4-(1,3-Thiazol-2-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 45819791
3,3,3-Trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 51078833
N-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53521327
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]-1,3-thiazole
CID 53530005
2,2,2-Trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 62646443
2,2,2-Trifluoroethyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 65173483
N-(1,3-thiazol-2-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
CID 71883471
4,4,4-Trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 72158277
4,4,4-trifluoro-N-[(4-methylmorpholin-2-yl)methyl]-N-(1,3-thiazol-2-yl)butanamide
CID 75373706
2-[4-[3-(2,2,2-Trifluoroethoxy)propyl]piperazin-1-yl]-1,3-thiazole
CID 86829416

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 134005272) is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCN(c2nccs2)CC1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is BHYUUPXADJNHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-20-7-1-10(19)17-3-5-18(6-4-17)11-16-2-8-21-11/h2,8H,1,3-7,9H2.
What are the key properties of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 323.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 134005272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).