1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C20H27N3O4S — CID 55452319

IUPAC1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCc1ccc(CSCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c1-16-2-4-17(5-3-16)14-28-15-18(24)21-6-8-22(9-7-21)19(25)20(26)23-10-12-27-13-11-23/h2-5H,6-15H2,1H3
InChIKeyVHQOUJMAOXHBHV-UHFFFAOYSA-N
MW405.52 g/mol
LogP0.76
Rot. Bonds4

About 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 55452319) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID55452319
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCc1ccc(CSCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c1-16-2-4-17(5-3-16)14-28-15-18(24)21-6-8-22(9-7-21)19(25)20(26)23-10-12-27-13-11-23/h2-5H,6-15H2,1H3
InChIKeyVHQOUJMAOXHBHV-UHFFFAOYSA-N
XLogP0.76
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496652
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
1-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452318
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
N-[(4-methylphenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 9473849
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-(4-methylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 110712382
N-[(4-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943434

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 55452319) is 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is Cc1ccc(CSCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is VHQOUJMAOXHBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-16-2-4-17(5-3-16)14-28-15-18(24)21-6-8-22(9-7-21)19(25)20(26)23-10-12-27-13-11-23/h2-5H,6-15H2,1H3.
What are the key properties of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 405.52 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 55452319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).