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

C20H29N3O3S — CID 55496652

IUPAC1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(CSCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O3S/c1-17-2-4-18(5-3-17)15-27-16-20(25)23-8-6-22(7-9-23)19(24)14-21-10-12-26-13-11-21/h2-5H,6-16H2,1H3
InChIKeyNYVGALMNOWPMAW-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.23
Rot. Bonds6

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

1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 55496652) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID55496652
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(CSCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O3S/c1-17-2-4-18(5-3-17)15-27-16-20(25)23-8-6-22(7-9-23)19(24)14-21-10-12-26-13-11-21/h2-5H,6-16H2,1H3
InChIKeyNYVGALMNOWPMAW-UHFFFAOYSA-N
XLogP1.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452319
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
1-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496775
1-[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 46548530
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55914884
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]-N-(3-morpholin-4-ylpropyl)acetamide
CID 2987188
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
2-amino-2-(4-methylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 120669397
1-[4-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 52532974

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 55496652) is 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is Cc1ccc(CSCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is NYVGALMNOWPMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-17-2-4-18(5-3-17)15-27-16-20(25)23-8-6-22(7-9-23)19(24)14-21-10-12-26-13-11-21/h2-5H,6-16H2,1H3.
What are the key properties of 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 391.54 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 55496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).