N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide

C23H29N3O3S — CID 16893134

IUPACN'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCCCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C23H29N3O3S/c1-30-21-12-6-5-11-19(21)25-23(28)22(27)24-13-7-8-14-26-15-16-29-20(17-26)18-9-3-2-4-10-18/h2-6,9-12,20H,7-8,13-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyCILOZTZWDFFCSR-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.32
Rot. Bonds8

About N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide

N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide (PubChem CID 16893134) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide.

Molecular Properties

Compound NameN'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide
PubChem CID16893134
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCCCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C23H29N3O3S/c1-30-21-12-6-5-11-19(21)25-23(28)22(27)24-13-7-8-14-26-15-16-29-20(17-26)18-9-3-2-4-10-18/h2-6,9-12,20H,7-8,13-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyCILOZTZWDFFCSR-UHFFFAOYSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide?
The IUPAC name of N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide (CID 16893134) is N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide.
What is the SMILES notation for N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide?
The canonical SMILES for N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide is CSc1ccccc1NC(=O)C(=O)NCCCCN1CCOC(c2ccccc2)C1.
What is the InChIKey of N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide?
The InChIKey is CILOZTZWDFFCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-30-21-12-6-5-11-19(21)25-23(28)22(27)24-13-7-8-14-26-15-16-29-20(17-26)18-9-3-2-4-10-18/h2-6,9-12,20H,7-8,13-17H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide?
N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide has a molecular weight of 427.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]oxamide is sourced from PubChem (CID 16893134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).