5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide

C23H27N3O3S — CID 59159383

IUPAC5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide
SMILESCN(CCc1ccccc1)C(=O)CNC(=O)C1CSC(=O)C(Cc2ccccc2)N1
InChIInChI=1S/C23H27N3O3S/c1-26(13-12-17-8-4-2-5-9-17)21(27)15-24-22(28)20-16-30-23(29)19(25-20)14-18-10-6-3-7-11-18/h2-11,19-20,25H,12-16H2,1H3,(H,24,28)
InChIKeyYEEZSXZNBHTPTI-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.65
Rot. Bonds8

About 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide

5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide (PubChem CID 59159383) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide
PubChem CID59159383
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide
SMILESCN(CCc1ccccc1)C(=O)CNC(=O)C1CSC(=O)C(Cc2ccccc2)N1
InChIInChI=1S/C23H27N3O3S/c1-26(13-12-17-8-4-2-5-9-17)21(27)15-24-22(28)20-16-30-23(29)19(25-20)14-18-10-6-3-7-11-18/h2-11,19-20,25H,12-16H2,1H3,(H,24,28)
InChIKeyYEEZSXZNBHTPTI-UHFFFAOYSA-N
XLogP1.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide?
The IUPAC name of 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide (CID 59159383) is 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide is CN(CCc1ccccc1)C(=O)CNC(=O)C1CSC(=O)C(Cc2ccccc2)N1.
What is the InChIKey of 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide?
The InChIKey is YEEZSXZNBHTPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-26(13-12-17-8-4-2-5-9-17)21(27)15-24-22(28)20-16-30-23(29)19(25-20)14-18-10-6-3-7-11-18/h2-11,19-20,25H,12-16H2,1H3,(H,24,28).
What are the key properties of 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide?
5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 59159383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).