[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C21H19F3N4O2S — CID 90502746

IUPAC[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C1(c2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)14-3-4-18(25-13-14)27-7-9-28(10-8-27)19(29)20(5-6-20)17-12-15(30-26-17)16-2-1-11-31-16/h1-4,11-13H,5-10H2
InChIKeyXIXWHOJNDCUVMJ-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.20
Rot. Bonds4

About [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 90502746) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID90502746
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C1(c2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)14-3-4-18(25-13-14)27-7-9-28(10-8-27)19(29)20(5-6-20)17-12-15(30-26-17)16-2-1-11-31-16/h1-4,11-13H,5-10H2
InChIKeyXIXWHOJNDCUVMJ-UHFFFAOYSA-N
XLogP4.20
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 90502746) is [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C1(c2cc(-c3cccs3)on2)CC1.
What is the InChIKey of [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is XIXWHOJNDCUVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)14-3-4-18(25-13-14)27-7-9-28(10-8-27)19(29)20(5-6-20)17-12-15(30-26-17)16-2-1-11-31-16/h1-4,11-13H,5-10H2.
What are the key properties of [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90502746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).