4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide

C17H17ClF3N5OS — CID 53257126

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C17H17ClF3N5OS/c1-27-12-2-3-22-14(9-12)24-16(28)26-6-4-25(5-7-26)15-13(18)8-11(10-23-15)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,24,28)
InChIKeyAIKZMHUYNNXENU-UHFFFAOYSA-N
MW431.87 g/mol
LogP3.68
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257126) has the molecular formula C17H17ClF3N5OS and a molecular weight of 431.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257126
Molecular FormulaC17H17ClF3N5OS
Molecular Weight431.87 g/mol
Exact Mass431.08
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C17H17ClF3N5OS/c1-27-12-2-3-22-14(9-12)24-16(28)26-6-4-25(5-7-26)15-13(18)8-11(10-23-15)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,24,28)
InChIKeyAIKZMHUYNNXENU-UHFFFAOYSA-N
XLogP3.68
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide (CID 53257126) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide is COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is AIKZMHUYNNXENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5OS/c1-27-12-2-3-22-14(9-12)24-16(28)26-6-4-25(5-7-26)15-13(18)8-11(10-23-15)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,24,28).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 431.87 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).