(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C28H29Cl2N3O4S — CID 10816955

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c(/C=C/C(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C28H29Cl2N3O4S/c1-20(34)31-10-12-32(13-11-31)27(35)8-3-21-2-6-25(38-26-7-5-23(29)19-24(26)30)22(18-21)4-9-28(36)33-14-16-37-17-15-33/h2-9,18-19H,10-17H2,1H3/b8-3+,9-4+
InChIKeyZPXKJZQGXVVZMR-BQYBEJQRSA-N
MW574.53 g/mol
LogP4.72
Rot. Bonds6

About (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 10816955) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
PubChem CID10816955
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c(/C=C/C(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C28H29Cl2N3O4S/c1-20(34)31-10-12-32(13-11-31)27(35)8-3-21-2-6-25(38-26-7-5-23(29)19-24(26)30)22(18-21)4-9-28(36)33-14-16-37-17-15-33/h2-9,18-19H,10-17H2,1H3/b8-3+,9-4+
InChIKeyZPXKJZQGXVVZMR-BQYBEJQRSA-N
XLogP4.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
CID 9934394
(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10253656
2-(2,4-Dichloro-phenylsulfanyl)-5-(3-morpholin-4-yl-3-oxo-propenyl)-benzaldehyde
CID 10477315
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 9910479
(E)-3-[3-chloro-4-[2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10097459
4-{2-[2-Chloro-4-(3-morpholin-4-yl-3-oxo-propenyl)-phenylsulfanyl]-benzyl}-piperazine-1-carbaldehyde
CID 10254835
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 9867958
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739377
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
CID 11144584
2-(2,4-Dichloro-phenylsulfanyl)-5-(3-morpholin-4-yl-3-oxo-propenyl)-benzamide
CID 10526944
3-[3-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739378
3-[4-(2,4-Dichloro-phenylsulfanyl)-3-(3-morpholin-4-yl-3-oxo-propenyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10769686

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 10816955) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c(/C=C/C(=O)N3CCOCC3)c2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The InChIKey is ZPXKJZQGXVVZMR-BQYBEJQRSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c1-20(34)31-10-12-32(13-11-31)27(35)8-3-21-2-6-25(38-26-7-5-23(29)19-24(26)30)22(18-21)4-9-28(36)33-14-16-37-17-15-33/h2-9,18-19H,10-17H2,1H3/b8-3+,9-4+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 574.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10816955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).