2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde

C14H12F3N5O2S — CID 175531082

IUPAC2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)s1
InChIInChI=1S/C14H12F3N5O2S/c15-14(16,17)9-5-19-13(20-6-9)22-3-1-21(2-4-22)12(24)11-18-7-10(8-23)25-11/h5-8H,1-4H2
InChIKeyHCTYWALSHLXJJS-UHFFFAOYSA-N
MW371.34 g/mol
LogP1.73
Rot. Bonds3

About 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde

2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 175531082) has the molecular formula C14H12F3N5O2S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde
PubChem CID175531082
Molecular FormulaC14H12F3N5O2S
Molecular Weight371.34 g/mol
Exact Mass371.07
IUPAC Name2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)s1
InChIInChI=1S/C14H12F3N5O2S/c15-14(16,17)9-5-19-13(20-6-9)22-3-1-21(2-4-22)12(24)11-18-7-10(8-23)25-11/h5-8H,1-4H2
InChIKeyHCTYWALSHLXJJS-UHFFFAOYSA-N
XLogP1.73
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde (CID 175531082) is 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)s1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is HCTYWALSHLXJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2S/c15-14(16,17)9-5-19-13(20-6-9)22-3-1-21(2-4-22)12(24)11-18-7-10(8-23)25-11/h5-8H,1-4H2.
What are the key properties of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde?
2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 371.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 175531082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).