(E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide

C19H21BrFN3OS — CID 34991121

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21BrFN3OS/c20-18-7-5-17(26-18)6-8-19(25)22-9-10-23-11-13-24(14-12-23)16-3-1-15(21)2-4-16/h1-8H,9-14H2,(H,22,25)/b8-6+
InChIKeyPVGXJBPUWXLNNF-SOFGYWHQSA-N
MW438.37 g/mol
LogP3.60
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 34991121) has the molecular formula C19H21BrFN3OS and a molecular weight of 438.37 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID34991121
Molecular FormulaC19H21BrFN3OS
Molecular Weight438.37 g/mol
Exact Mass437.06
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21BrFN3OS/c20-18-7-5-17(26-18)6-8-19(25)22-9-10-23-11-13-24(14-12-23)16-3-1-15(21)2-4-16/h1-8H,9-14H2,(H,22,25)/b8-6+
InChIKeyPVGXJBPUWXLNNF-SOFGYWHQSA-N
XLogP3.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide (CID 34991121) is (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is PVGXJBPUWXLNNF-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H21BrFN3OS/c20-18-7-5-17(26-18)6-8-19(25)22-9-10-23-11-13-24(14-12-23)16-3-1-15(21)2-4-16/h1-8H,9-14H2,(H,22,25)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 438.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 34991121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).