2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone

C20H29N3O4S — CID 1295871

IUPAC2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone
SMILESCCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C20H29N3O4S/c1-3-26-18-14-16(20(28)23-8-6-21(2)7-9-23)4-5-17(18)27-15-19(24)22-10-12-25-13-11-22/h4-5,14H,3,6-13,15H2,1-2H3
InChIKeyQRJPVLNDTGDIAR-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone

2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone (PubChem CID 1295871) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone
PubChem CID1295871
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone
SMILESCCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C20H29N3O4S/c1-3-26-18-14-16(20(28)23-8-6-21(2)7-9-23)4-5-17(18)27-15-19(24)22-10-12-25-13-11-22/h4-5,14H,3,6-13,15H2,1-2H3
InChIKeyQRJPVLNDTGDIAR-UHFFFAOYSA-N
XLogP1.25
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone (CID 1295871) is 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone is CCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is QRJPVLNDTGDIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-3-26-18-14-16(20(28)23-8-6-21(2)7-9-23)4-5-17(18)27-15-19(24)22-10-12-25-13-11-22/h4-5,14H,3,6-13,15H2,1-2H3.
What are the key properties of 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone?
2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 407.54 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1295871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).