(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone

C16H17FN6O2 — CID 155227255

IUPAC(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)c(C)c2)CCN1/C(=N/[H])c1nnc(C)o1
InChIInChI=1S/C16H17FN6O2/c1-9-7-11(3-4-12(9)17)16(24)22-5-6-23(13(18)8-22)14(19)15-21-20-10(2)25-15/h3-4,7,18-19H,5-6,8H2,1-2H3/b18-13+,19-14+
InChIKeyNXWNSZYSPAFZOX-JIBZRZDWSA-N
MW344.35 g/mol
LogP1.59
Rot. Bonds2

About (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone

(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone (PubChem CID 155227255) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone
PubChem CID155227255
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2ccc(F)c(C)c2)CCN1/C(=N/[H])c1nnc(C)o1
InChIInChI=1S/C16H17FN6O2/c1-9-7-11(3-4-12(9)17)16(24)22-5-6-23(13(18)8-22)14(19)15-21-20-10(2)25-15/h3-4,7,18-19H,5-6,8H2,1-2H3/b18-13+,19-14+
InChIKeyNXWNSZYSPAFZOX-JIBZRZDWSA-N
XLogP1.59
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.59
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

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CID 155227239
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110814917
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
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[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
(4-fluoro-3-methylphenyl)-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
CID 99122898
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
(4-fluoro-3-methylphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114236873
(2-cyclopropyl-4-fluorophenyl)-[3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
CID 155227396
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
(4-fluoro-3-methylphenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone (CID 155227255) is (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)c2ccc(F)c(C)c2)CCN1/C(=N/[H])c1nnc(C)o1.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone?
The InChIKey is NXWNSZYSPAFZOX-JIBZRZDWSA-N. The full InChI is InChI=1S/C16H17FN6O2/c1-9-7-11(3-4-12(9)17)16(24)22-5-6-23(13(18)8-22)14(19)15-21-20-10(2)25-15/h3-4,7,18-19H,5-6,8H2,1-2H3/b18-13+,19-14+.
What are the key properties of (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone?
(4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone has a molecular weight of 344.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)-[3-imino-4-(5-methyl-1,3,4-oxadiazole-2-carboximidoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155227255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).