(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one

C23H28FN3O3S2 — CID 24669731

IUPAC(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H28FN3O3S2/c24-20-9-7-19(8-10-20)18-21(22-6-5-17-31-22)23(28)25-13-15-27(16-14-25)32(29,30)26-11-3-1-2-4-12-26/h5-10,17-18H,1-4,11-16H2/b21-18+
InChIKeyJYOOVWWLRKZRAV-DYTRJAOYSA-N
MW477.63 g/mol
LogP3.69
Rot. Bonds5

About (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one

(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one (PubChem CID 24669731) has the molecular formula C23H28FN3O3S2 and a molecular weight of 477.63 g/mol. Its IUPAC name is (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one
PubChem CID24669731
Molecular FormulaC23H28FN3O3S2
Molecular Weight477.63 g/mol
Exact Mass477.16
IUPAC Name(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H28FN3O3S2/c24-20-9-7-19(8-10-20)18-21(22-6-5-17-31-22)23(28)25-13-15-27(16-14-25)32(29,30)26-11-3-1-2-4-12-26/h5-10,17-18H,1-4,11-16H2/b21-18+
InChIKeyJYOOVWWLRKZRAV-DYTRJAOYSA-N
XLogP3.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 74675313
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
CID 82116951
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1256130
1-[1-[(Z)-3-phenyl-2-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 166197529
N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 30832848
3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
CID 4604047
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 2537042
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390032
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390036

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one (CID 24669731) is (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one is O=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JYOOVWWLRKZRAV-DYTRJAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S2/c24-20-9-7-19(8-10-20)18-21(22-6-5-17-31-22)23(28)25-13-15-27(16-14-25)32(29,30)26-11-3-1-2-4-12-26/h5-10,17-18H,1-4,11-16H2/b21-18+.
What are the key properties of (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one?
(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one has a molecular weight of 477.63 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 24669731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).