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

C20H22FN3O2S — CID 9020377

IUPACN-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1ccc(/C=C/C(=O)N2CCN(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)/b8-7+
InChIKeyITPMIXUNQJLYLT-BQYQJAHWSA-N
MW387.48 g/mol
LogP2.99
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 9020377) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID9020377
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1ccc(/C=C/C(=O)N2CCN(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)/b8-7+
InChIKeyITPMIXUNQJLYLT-BQYQJAHWSA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ium-1-yl]acetamide
CID 9020376
2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020095
N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020299
N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020153
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-(3-fluorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8690682
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33266958
N-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8711083
N-(3-fluorophenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8558075

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-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide (CID 9020377) is N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-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-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide is Cc1ccc(/C=C/C(=O)N2CCN(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-yl]acetamide?
The InChIKey is ITPMIXUNQJLYLT-BQYQJAHWSA-N. 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)/b8-7+.
What are the key properties of N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-yl]acetamide is sourced from PubChem (CID 9020377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).