4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one

C26H26ClN3O3S — CID 67014763

IUPAC4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
SMILESCCCC1C(=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1C(=O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C26H26ClN3O3S/c1-2-3-23-26(33)29(12-13-30(23)25(32)11-9-22-14-21(27)17-34-22)16-18-4-6-19(7-5-18)20-8-10-24(31)28-15-20/h4-11,14-15,17,23H,2-3,12-13,16H2,1H3,(H,28,31)/b11-9+
InChIKeyRNTBLIWYQWHUQJ-PKNBQFBNSA-N
MW496.03 g/mol
LogP4.81
Rot. Bonds7

About 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one

4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one (PubChem CID 67014763) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
PubChem CID67014763
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
SMILESCCCC1C(=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1C(=O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C26H26ClN3O3S/c1-2-3-23-26(33)29(12-13-30(23)25(32)11-9-22-14-21(27)17-34-22)16-18-4-6-19(7-5-18)20-8-10-24(31)28-15-20/h4-11,14-15,17,23H,2-3,12-13,16H2,1H3,(H,28,31)/b11-9+
InChIKeyRNTBLIWYQWHUQJ-PKNBQFBNSA-N
XLogP4.81
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.81
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

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)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
CID 67014961
(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
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
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
CID 67013914
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 77000406

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one?
The IUPAC name of 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) is 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one.
What is the SMILES notation for 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one?
The canonical SMILES for 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one is CCCC1C(=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1C(=O)/C=C/c1cc(Cl)cs1.
What is the InChIKey of 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one?
The InChIKey is RNTBLIWYQWHUQJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-2-3-23-26(33)29(12-13-30(23)25(32)11-9-22-14-21(27)17-34-22)16-18-4-6-19(7-5-18)20-8-10-24(31)28-15-20/h4-11,14-15,17,23H,2-3,12-13,16H2,1H3,(H,28,31)/b11-9+.
What are the key properties of 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one?
4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one has a molecular weight of 496.03 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one is sourced from PubChem (CID 67014763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).