N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

C20H23FN3O2S+ — CID 9020376

IUPACN-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)s1
InChIInChI=1S/C20H22FN3O2S/c1-15-5-6-18(27-15)7-8-20(26)24-11-9-23(10-12-24)14-19(25)22-17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3,(H,22,25)/p+1/b8-7+
InChIKeyITPMIXUNQJLYLT-BQYQJAHWSA-O
MW388.49 g/mol
LogP1.57
Rot. Bonds5

About N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9020376) has the molecular formula C20H23FN3O2S+ and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9020376
Molecular FormulaC20H23FN3O2S+
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)s1
InChIInChI=1S/C20H22FN3O2S/c1-15-5-6-18(27-15)7-8-20(26)24-11-9-23(10-12-24)14-19(25)22-17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3,(H,22,25)/p+1/b8-7+
InChIKeyITPMIXUNQJLYLT-BQYQJAHWSA-O
XLogP1.57
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020377
2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732740
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (CID 9020376) is N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is Cc1ccc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)s1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is ITPMIXUNQJLYLT-BQYQJAHWSA-O. The full InChI is InChI=1S/C20H22FN3O2S/c1-15-5-6-18(27-15)7-8-20(26)24-11-9-23(10-12-24)14-19(25)22-17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3,(H,22,25)/p+1/b8-7+.
What are the key properties of N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9020376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).