[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C21H25F3N6O2S — CID 87882746

IUPAC[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)NC(=S)Nc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C21H25F3N6O2S/c1-20(2,3)28-18(33)27-15-5-7-17(26-13-15)32-19(31)30-10-8-29(9-11-30)16-6-4-14(12-25-16)21(22,23)24/h4-7,12-13H,8-11H2,1-3H3,(H2,27,28,33)
InChIKeyGWFGUZIKBRXMNP-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.90
Rot. Bonds3

About [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87882746) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID87882746
Molecular FormulaC21H25F3N6O2S
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)NC(=S)Nc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C21H25F3N6O2S/c1-20(2,3)28-18(33)27-15-5-7-17(26-13-15)32-19(31)30-10-8-29(9-11-30)16-6-4-14(12-25-16)21(22,23)24/h4-7,12-13H,8-11H2,1-3H3,(H2,27,28,33)
InChIKeyGWFGUZIKBRXMNP-UHFFFAOYSA-N
XLogP3.90
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 87882746) is [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)NC(=S)Nc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1.
What is the InChIKey of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GWFGUZIKBRXMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2S/c1-20(2,3)28-18(33)27-15-5-7-17(26-13-15)32-19(31)30-10-8-29(9-11-30)16-6-4-14(12-25-16)21(22,23)24/h4-7,12-13H,8-11H2,1-3H3,(H2,27,28,33).
What are the key properties of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87882746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).