[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone

C18H19FN6OS — CID 155227552

IUPAC[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)cc2C)CCN1/C(=N/[H])c1nc(C2CC2)ns1
InChIInChI=1S/C18H19FN6OS/c1-10-8-12(19)4-5-13(10)18(26)24-6-7-25(14(20)9-24)15(21)17-22-16(23-27-17)11-2-3-11/h4-5,8,11,20-21H,2-3,6-7,9H2,1H3/b20-14+,21-15+
InChIKeyPAOAIJKSCSJFEJ-OZNQKUEASA-N
MW386.46 g/mol
LogP2.62
Rot. Bonds3

About [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone

[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone (PubChem CID 155227552) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone
PubChem CID155227552
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)cc2C)CCN1/C(=N/[H])c1nc(C2CC2)ns1
InChIInChI=1S/C18H19FN6OS/c1-10-8-12(19)4-5-13(10)18(26)24-6-7-25(14(20)9-24)15(21)17-22-16(23-27-17)11-2-3-11/h4-5,8,11,20-21H,2-3,6-7,9H2,1H3/b20-14+,21-15+
InChIKeyPAOAIJKSCSJFEJ-OZNQKUEASA-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

(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
CID 155227396
(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
CID 155227687
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(4-fluoro-2-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313557
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(4-fluoro-2-methylphenyl)-pyrrolidin-1-ylmethanimine
CID 81277234
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
(4-fluoro-2-methylphenyl)-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129491580
(4-fluoro-2-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130766014
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 124624079

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone?
The IUPAC name of [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone (CID 155227552) is [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone is [H]/N=C1\CN(C(=O)c2ccc(F)cc2C)CCN1/C(=N/[H])c1nc(C2CC2)ns1.
What is the InChIKey of [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone?
The InChIKey is PAOAIJKSCSJFEJ-OZNQKUEASA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-10-8-12(19)4-5-13(10)18(26)24-6-7-25(14(20)9-24)15(21)17-22-16(23-27-17)11-2-3-11/h4-5,8,11,20-21H,2-3,6-7,9H2,1H3/b20-14+,21-15+.
What are the key properties of [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone?
[4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)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 [4-(3-cyclopropyl-1,2,4-thiadiazole-5-carboximidoyl)-3-iminopiperazin-1-yl]-(4-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 155227552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).