4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one

C24H24ClN3O2S — CID 57129991

IUPAC4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one
SMILESCC1C(=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C24H24ClN3O2S/c1-17-24(30)28(14-13-27(17)12-2-3-21-9-10-22(25)31-21)16-18-4-6-19(7-5-18)20-8-11-23(29)26-15-20/h2-11,15,17H,12-14,16H2,1H3,(H,26,29)
InChIKeyVYUOSKPMVFIBGF-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.50
Rot. Bonds6

About 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one

4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one (PubChem CID 57129991) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one
PubChem CID57129991
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one
SMILESCC1C(=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C24H24ClN3O2S/c1-17-24(30)28(14-13-27(17)12-2-3-21-9-10-22(25)31-21)16-18-4-6-19(7-5-18)20-8-11-23(29)26-15-20/h2-11,15,17H,12-14,16H2,1H3,(H,26,29)
InChIKeyVYUOSKPMVFIBGF-UHFFFAOYSA-N
XLogP4.50
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
CID 67014916
(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde
CID 174461107
7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
CID 67014234
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
CID 54333733
(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
CID 91393990
4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
CID 67014763
1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione
CID 142657331
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
CID 69024936
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 54367484
(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one
CID 67109799

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one (CID 57129991) is 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one is CC1C(=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1CC=Cc1ccc(Cl)s1.
What is the InChIKey of 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one?
The InChIKey is VYUOSKPMVFIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-17-24(30)28(14-13-27(17)12-2-3-21-9-10-22(25)31-21)16-18-4-6-19(7-5-18)20-8-11-23(29)26-15-20/h2-11,15,17H,12-14,16H2,1H3,(H,26,29).
What are the key properties of 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one?
4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one has a molecular weight of 454.00 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 57129991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).