2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide

C22H26FN3O2S — CID 74610974

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CC1CC(=O)NC(SCc2ccccc2F)N1)NCCCc1ccccc1
InChIInChI=1S/C22H26FN3O2S/c23-19-11-5-4-10-17(19)15-29-22-25-18(14-21(28)26-22)13-20(27)24-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,18,22,25H,6,9,12-15H2,(H,24,27)(H,26,28)
InChIKeyIMNKHEIUVGIILB-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.96
Rot. Bonds9

About 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 74610974) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide
PubChem CID74610974
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CC1CC(=O)NC(SCc2ccccc2F)N1)NCCCc1ccccc1
InChIInChI=1S/C22H26FN3O2S/c23-19-11-5-4-10-17(19)15-29-22-25-18(14-21(28)26-22)13-20(27)24-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,18,22,25H,6,9,12-15H2,(H,24,27)(H,26,28)
InChIKeyIMNKHEIUVGIILB-UHFFFAOYSA-N
XLogP2.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide (CID 74610974) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide is O=C(CC1CC(=O)NC(SCc2ccccc2F)N1)NCCCc1ccccc1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is IMNKHEIUVGIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-19-11-5-4-10-17(19)15-29-22-25-18(14-21(28)26-22)13-20(27)24-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,18,22,25H,6,9,12-15H2,(H,24,27)(H,26,28).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide?
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 415.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 74610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).