[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H18F3N3OS2 — CID 30860604

IUPAC[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C20H18F3N3OS2/c21-20(22,23)15-4-1-3-14(11-15)19(27)26-8-6-25(7-9-26)12-18-24-16(13-29-18)17-5-2-10-28-17/h1-5,10-11,13H,6-9,12H2
InChIKeyLREHHFSRXOFKCQ-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.85
Rot. Bonds4

About [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 30860604) has the molecular formula C20H18F3N3OS2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID30860604
Molecular FormulaC20H18F3N3OS2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C20H18F3N3OS2/c21-20(22,23)15-4-1-3-14(11-15)19(27)26-8-6-25(7-9-26)12-18-24-16(13-29-18)17-5-2-10-28-17/h1-5,10-11,13H,6-9,12H2
InChIKeyLREHHFSRXOFKCQ-UHFFFAOYSA-N
XLogP4.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 30860604) is [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is LREHHFSRXOFKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS2/c21-20(22,23)15-4-1-3-14(11-15)19(27)26-8-6-25(7-9-26)12-18-24-16(13-29-18)17-5-2-10-28-17/h1-5,10-11,13H,6-9,12H2.
What are the key properties of [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 437.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 30860604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).