1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone

C25H42N4O5S2 — CID 143534351

IUPAC1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1
InChIInChI=1S/C25H42N4O5S2/c1-20-15-23(33-5)16-21(2)25(20)36(31,32)29-13-14-35-19-22(29)17-34-18-24(30)28-11-9-27(10-12-28)8-6-7-26(3)4/h15-16,22H,6-14,17-19H2,1-5H3
InChIKeyQRMZAFDGLRVMNM-UHFFFAOYSA-N
MW542.77 g/mol
LogP1.53
Rot. Bonds11

About 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone

1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone (PubChem CID 143534351) has the molecular formula C25H42N4O5S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
PubChem CID143534351
Molecular FormulaC25H42N4O5S2
Molecular Weight542.77 g/mol
Exact Mass542.26
IUPAC Name1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1
InChIInChI=1S/C25H42N4O5S2/c1-20-15-23(33-5)16-21(2)25(20)36(31,32)29-13-14-35-19-22(29)17-34-18-24(30)28-11-9-27(10-12-28)8-6-7-26(3)4/h15-16,22H,6-14,17-19H2,1-5H3
InChIKeyQRMZAFDGLRVMNM-UHFFFAOYSA-N
XLogP1.53
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.77
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 71165980
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534584
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
CID 143534574
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 71166052
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
CID 91226338
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11489578
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 91169489
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 90720393
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
The IUPAC name of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone (CID 143534351) is 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
The InChIKey is QRMZAFDGLRVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O5S2/c1-20-15-23(33-5)16-21(2)25(20)36(31,32)29-13-14-35-19-22(29)17-34-18-24(30)28-11-9-27(10-12-28)8-6-7-26(3)4/h15-16,22H,6-14,17-19H2,1-5H3.
What are the key properties of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone has a molecular weight of 542.77 g/mol, XLogP of 1.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone is sourced from PubChem (CID 143534351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).