1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one

C22H22BrClN2O2S — CID 22023205

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCN(C(C)=O)CC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H22BrClN2O2S/c1-15(22(28)26-11-5-10-25(12-13-26)16(2)27)17-8-9-21(19(24)14-17)29-20-7-4-3-6-18(20)23/h3-4,6-9,14H,1,5,10-13H2,2H3
InChIKeyAERTYPORMVMOJY-UHFFFAOYSA-N
MW493.85 g/mol
LogP5.35
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one (PubChem CID 22023205) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
PubChem CID22023205
Molecular FormulaC22H22BrClN2O2S
Molecular Weight493.85 g/mol
Exact Mass492.03
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCN(C(C)=O)CC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H22BrClN2O2S/c1-15(22(28)26-11-5-10-25(12-13-26)16(2)27)17-8-9-21(19(24)14-17)29-20-7-4-3-6-18(20)23/h3-4,6-9,14H,1,5,10-13H2,2H3
InChIKeyAERTYPORMVMOJY-UHFFFAOYSA-N
XLogP5.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 55.35
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

(2-Bromophenyl)[2-chloro-4-(E-((4-acetylhomopiperazin-1-yl)carbonyl) ethenyl)phenyl]sulfide
CID 9805756
1-(4-Acetylpiperazin-1-yl)-2-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 22023191
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 22023202
N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
CID 22023215
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 22498335
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498541
1-(4-Acetyl-1,4-diazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
CID 53898067
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 69800357
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 70167814
(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 140100563
(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
CID 10435776
3-(2-Bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one (CID 22023205) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one is C=C(C(=O)N1CCCN(C(C)=O)CC1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
The InChIKey is AERTYPORMVMOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c1-15(22(28)26-11-5-10-25(12-13-26)16(2)27)17-8-9-21(19(24)14-17)29-20-7-4-3-6-18(20)23/h3-4,6-9,14H,1,5,10-13H2,2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one has a molecular weight of 493.85 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one is sourced from PubChem (CID 22023205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).