3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide

C19H22BrN3OS — CID 76869924

IUPAC3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCN1CCN(Cc2cccc(NC(=O)C=Cc3ccc(Br)s3)c2)CC1
InChIInChI=1S/C19H22BrN3OS/c1-22-9-11-23(12-10-22)14-15-3-2-4-16(13-15)21-19(24)8-6-17-5-7-18(20)25-17/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChIKeyLWHDLFFLVPGVHO-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.91
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide

3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 76869924) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID76869924
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCN1CCN(Cc2cccc(NC(=O)C=Cc3ccc(Br)s3)c2)CC1
InChIInChI=1S/C19H22BrN3OS/c1-22-9-11-23(12-10-22)14-15-3-2-4-16(13-15)21-19(24)8-6-17-5-7-18(20)25-17/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChIKeyLWHDLFFLVPGVHO-UHFFFAOYSA-N
XLogP3.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.91
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

(Z)-3-(5-methylfuran-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 94662482
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76866032
4-bromo-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60579919
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508611
(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 55969929
(E)-N-hydroxy-3-[4-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 24756560
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide (CID 76869924) is 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide is CN1CCN(Cc2cccc(NC(=O)C=Cc3ccc(Br)s3)c2)CC1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is LWHDLFFLVPGVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-22-9-11-23(12-10-22)14-15-3-2-4-16(13-15)21-19(24)8-6-17-5-7-18(20)25-17/h2-8,13H,9-12,14H2,1H3,(H,21,24).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 420.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 76869924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).