2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C20H31N3O2S — CID 55922157

IUPAC2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1ccc(SCCN2CCN(CC(=O)N3CCOCC3)CC2)cc1C
InChIInChI=1S/C20H31N3O2S/c1-17-3-4-19(15-18(17)2)26-14-11-21-5-7-22(8-6-21)16-20(24)23-9-12-25-13-10-23/h3-4,15H,5-14,16H2,1-2H3
InChIKeyKRFOMLLDGVKETA-UHFFFAOYSA-N
MW377.55 g/mol
LogP1.87
Rot. Bonds6

About 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 55922157) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID55922157
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1ccc(SCCN2CCN(CC(=O)N3CCOCC3)CC2)cc1C
InChIInChI=1S/C20H31N3O2S/c1-17-3-4-19(15-18(17)2)26-14-11-21-5-7-22(8-6-21)16-20(24)23-9-12-25-13-10-23/h3-4,15H,5-14,16H2,1-2H3
InChIKeyKRFOMLLDGVKETA-UHFFFAOYSA-N
XLogP1.87
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
CID 75386139
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907692
N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
CID 55922942
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 1439327
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
4-[2-(4-methylphenyl)sulfanylethyl]morpholine
CID 21317501
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 17441973
2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 86924832
3-(3,4-dimethylphenyl)sulfanyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 9481393
3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43396296

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 55922157) is 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone is Cc1ccc(SCCN2CCN(CC(=O)N3CCOCC3)CC2)cc1C.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is KRFOMLLDGVKETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-17-3-4-19(15-18(17)2)26-14-11-21-5-7-22(8-6-21)16-20(24)23-9-12-25-13-10-23/h3-4,15H,5-14,16H2,1-2H3.
What are the key properties of 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 377.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 55922157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).