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

C18H19FN6OS — CID 155227396

IUPAC(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)cc2C2CC2)CCN1/C(=N/[H])c1nc(C)ns1
InChIInChI=1S/C18H19FN6OS/c1-10-22-17(27-23-10)16(21)25-7-6-24(9-15(25)20)18(26)13-5-4-12(19)8-14(13)11-2-3-11/h4-5,8,11,20-21H,2-3,6-7,9H2,1H3/b20-15+,21-16+
InChIKeyMFBDFKQHRRREKI-YJKAXRSRSA-N
MW386.46 g/mol
LogP2.62
Rot. Bonds3

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

(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone (PubChem CID 155227396) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
PubChem CID155227396
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)cc2C2CC2)CCN1/C(=N/[H])c1nc(C)ns1
InChIInChI=1S/C18H19FN6OS/c1-10-22-17(27-23-10)16(21)25-7-6-24(9-15(25)20)18(26)13-5-4-12(19)8-14(13)11-2-3-11/h4-5,8,11,20-21H,2-3,6-7,9H2,1H3/b20-15+,21-16+
InChIKeyMFBDFKQHRRREKI-YJKAXRSRSA-N
XLogP2.62
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.62
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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Related Compounds

[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 155227552
(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
CID 155227687
(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone
CID 155227255
4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile
CID 130439463
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
(4-fluoro-2-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314285
(4-fluoro-2-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313557
aziridin-1-yl-(5-fluoro-2-iodophenyl)methanone
CID 130874927
4-fluoro-2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 115745910
(2-amino-4-fluorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313202
(2-cyclopropyl-6-fluoroquinolin-4-yl)-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119561347
(4-fluoro-2-methylphenyl)-pyrrolidin-1-ylmethanimine
CID 81277234

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
The IUPAC name of (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone (CID 155227396) is (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)c2ccc(F)cc2C2CC2)CCN1/C(=N/[H])c1nc(C)ns1.
What is the InChIKey of (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
The InChIKey is MFBDFKQHRRREKI-YJKAXRSRSA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-10-22-17(27-23-10)16(21)25-7-6-24(9-15(25)20)18(26)13-5-4-12(19)8-14(13)11-2-3-11/h4-5,8,11,20-21H,2-3,6-7,9H2,1H3/b20-15+,21-16+.
What are the key properties of (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone?
(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone has a molecular weight of 386.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155227396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).