2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone

C18H25N3O3S — CID 95724884

IUPAC2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCNC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H25N3O3S/c1-14-4-2-3-5-16(14)25-13-17(22)21-7-6-19-12-15(21)18(23)20-8-10-24-11-9-20/h2-5,15,19H,6-13H2,1H3/t15-/m0/s1
InChIKeyGWLJCDNAKWLPRL-HNNXBMFYSA-N
MW363.48 g/mol
LogP0.75
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone

2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 95724884) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID95724884
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCNC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H25N3O3S/c1-14-4-2-3-5-16(14)25-13-17(22)21-7-6-19-12-15(21)18(23)20-8-10-24-11-9-20/h2-5,15,19H,6-13H2,1H3/t15-/m0/s1
InChIKeyGWLJCDNAKWLPRL-HNNXBMFYSA-N
XLogP0.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (CID 95724884) is 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is Cc1ccccc1SCC(=O)N1CCNC[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GWLJCDNAKWLPRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-14-4-2-3-5-16(14)25-13-17(22)21-7-6-19-12-15(21)18(23)20-8-10-24-11-9-20/h2-5,15,19H,6-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 363.48 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 95724884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).