1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

C19H25Cl2N3O3S — CID 55914884

IUPAC1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CSCc1ccc(Cl)cc1Cl)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C19H25Cl2N3O3S/c20-16-2-1-15(17(21)11-16)13-28-14-19(26)24-5-3-23(4-6-24)18(25)12-22-7-9-27-10-8-22/h1-2,11H,3-10,12-14H2
InChIKeyLJWKJBUTHYCWRO-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.23
Rot. Bonds6

About 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 55914884) has the molecular formula C19H25Cl2N3O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID55914884
Molecular FormulaC19H25Cl2N3O3S
Molecular Weight446.40 g/mol
Exact Mass445.10
IUPAC Name1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CSCc1ccc(Cl)cc1Cl)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C19H25Cl2N3O3S/c20-16-2-1-15(17(21)11-16)13-28-14-19(26)24-5-3-23(4-6-24)18(25)12-22-7-9-27-10-8-22/h1-2,11H,3-10,12-14H2
InChIKeyLJWKJBUTHYCWRO-UHFFFAOYSA-N
XLogP2.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 60575652
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496652
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 78802162
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110903824
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 100520841
2-[4-[2-(2,4-dichlorophenyl)acetyl]piperazin-1-yl]acetic acid
CID 43521392
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
1-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452318
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 51928393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 55914884) is 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is O=C(CSCc1ccc(Cl)cc1Cl)N1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is LJWKJBUTHYCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3S/c20-16-2-1-15(17(21)11-16)13-28-14-19(26)24-5-3-23(4-6-24)18(25)12-22-7-9-27-10-8-22/h1-2,11H,3-10,12-14H2.
What are the key properties of 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 446.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 55914884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).