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

C16H17FN6OS — CID 155227687

IUPAC(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)cc2)CC(C)N1/C(=N/[H])c1nc(C)ns1
InChIInChI=1S/C16H17FN6OS/c1-9-7-22(16(24)11-3-5-12(17)6-4-11)8-13(18)23(9)14(19)15-20-10(2)21-25-15/h3-6,9,18-19H,7-8H2,1-2H3/b18-13+,19-14+
InChIKeyVWQCPYJXTXGUHN-JIBZRZDWSA-N
MW360.42 g/mol
LogP2.13
Rot. Bonds2

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

(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone (PubChem CID 155227687) has the molecular formula C16H17FN6OS and a molecular weight of 360.42 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
PubChem CID155227687
Molecular FormulaC16H17FN6OS
Molecular Weight360.42 g/mol
Exact Mass360.12
IUPAC Name(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)cc2)CC(C)N1/C(=N/[H])c1nc(C)ns1
InChIInChI=1S/C16H17FN6OS/c1-9-7-22(16(24)11-3-5-12(17)6-4-11)8-13(18)23(9)14(19)15-20-10(2)21-25-15/h3-6,9,18-19H,7-8H2,1-2H3/b18-13+,19-14+
InChIKeyVWQCPYJXTXGUHN-JIBZRZDWSA-N
XLogP2.13
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.13
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 (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone (CID 155227687) is (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)c2ccc(F)cc2)CC(C)N1/C(=N/[H])c1nc(C)ns1.
What is the InChIKey of (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
The InChIKey is VWQCPYJXTXGUHN-JIBZRZDWSA-N. The full InChI is InChI=1S/C16H17FN6OS/c1-9-7-22(16(24)11-3-5-12(17)6-4-11)8-13(18)23(9)14(19)15-20-10(2)21-25-15/h3-6,9,18-19H,7-8H2,1-2H3/b18-13+,19-14+.
What are the key properties of (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone has a molecular weight of 360.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155227687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).