1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one

C15H15FN6OS — CID 155227288

IUPAC1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one
SMILES[H]/N=C1\CN(Cc2ccc(F)cc2)C(=O)CN1/C(=N/[H])c1nc(C)ns1
InChIInChI=1S/C15H15FN6OS/c1-9-19-15(24-20-9)14(18)22-8-13(23)21(7-12(22)17)6-10-2-4-11(16)5-3-10/h2-5,17-18H,6-8H2,1H3/b17-12+,18-14+
InChIKeyFGEIQFPDFHJEJH-NXGXIAAHSA-N
MW346.39 g/mol
LogP1.63
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one

1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one (PubChem CID 155227288) has the molecular formula C15H15FN6OS and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one
PubChem CID155227288
Molecular FormulaC15H15FN6OS
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Name1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one
SMILES[H]/N=C1\CN(Cc2ccc(F)cc2)C(=O)CN1/C(=N/[H])c1nc(C)ns1
InChIInChI=1S/C15H15FN6OS/c1-9-19-15(24-20-9)14(18)22-8-13(23)21(7-12(22)17)6-10-2-4-11(16)5-3-10/h2-5,17-18H,6-8H2,1H3/b17-12+,18-14+
InChIKeyFGEIQFPDFHJEJH-NXGXIAAHSA-N
XLogP1.63
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one (CID 155227288) is 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one is [H]/N=C1\CN(Cc2ccc(F)cc2)C(=O)CN1/C(=N/[H])c1nc(C)ns1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one?
The InChIKey is FGEIQFPDFHJEJH-NXGXIAAHSA-N. The full InChI is InChI=1S/C15H15FN6OS/c1-9-19-15(24-20-9)14(18)22-8-13(23)21(7-12(22)17)6-10-2-4-11(16)5-3-10/h2-5,17-18H,6-8H2,1H3/b17-12+,18-14+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one?
1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one has a molecular weight of 346.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one is sourced from PubChem (CID 155227288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).