1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one

C22H23ClN2O2S — CID 22023191

IUPAC1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C22H23ClN2O2S/c1-15-4-7-19(8-5-15)28-21-9-6-18(14-20(21)23)16(2)22(27)25-12-10-24(11-13-25)17(3)26/h4-9,14H,2,10-13H2,1,3H3
InChIKeyFWYIRRKEOUGOJA-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.50
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one (PubChem CID 22023191) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one
PubChem CID22023191
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C22H23ClN2O2S/c1-15-4-7-19(8-5-15)28-21-9-6-18(14-20(21)23)16(2)22(27)25-12-10-24(11-13-25)17(3)26/h4-9,14H,2,10-13H2,1,3H3
InChIKeyFWYIRRKEOUGOJA-UHFFFAOYSA-N
XLogP4.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-(4-{[(4-Chlorophenyl)thio]methyl}benzoyl)-4-methylpiperazine
CID 2200941
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 9867958
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
CID 11144584
Piperazine, 1-(2-((2-acetyl-4-chlorophenyl)thio)benzoyl)-4-methyl-, monohydrochloride
CID 3022126
(3-Chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone
CID 1122540
2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide
CID 142695360
3-[2-chloro-4-[(2S)-4-[(1R)-3-chlorocyclohexa-2,4-dien-1-yl]-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
CID 166723737
1-[5-Chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone
CID 3022127
[2-(4-Chlorophenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 13167992
2-(2-Chlorophenyl)sulfanyl-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 32520629
1-[4-(3-Chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 33141216

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one (CID 22023191) is 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one is C=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one?
The InChIKey is FWYIRRKEOUGOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-15-4-7-19(8-5-15)28-21-9-6-18(14-20(21)23)16(2)22(27)25-12-10-24(11-13-25)17(3)26/h4-9,14H,2,10-13H2,1,3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one has a molecular weight of 414.96 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one is sourced from PubChem (CID 22023191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).