N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide

C18H26N2O2S — CID 67635740

IUPACN-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide
SMILESCCCCCCCN1C(=O)C(NC(C)=O)C1Sc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-3-4-5-6-10-13-20-17(22)16(19-14(2)21)18(20)23-15-11-8-7-9-12-15/h7-9,11-12,16,18H,3-6,10,13H2,1-2H3,(H,19,21)
InChIKeyKXVJHVHVRRGZGU-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.42
Rot. Bonds9

About N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide

N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide (PubChem CID 67635740) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide
PubChem CID67635740
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC NameN-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide
SMILESCCCCCCCN1C(=O)C(NC(C)=O)C1Sc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-3-4-5-6-10-13-20-17(22)16(19-14(2)21)18(20)23-15-11-8-7-9-12-15/h7-9,11-12,16,18H,3-6,10,13H2,1-2H3,(H,19,21)
InChIKeyKXVJHVHVRRGZGU-UHFFFAOYSA-N
XLogP3.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide?
The IUPAC name of N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide (CID 67635740) is N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide.
What is the SMILES notation for N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide?
The canonical SMILES for N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide is CCCCCCCN1C(=O)C(NC(C)=O)C1Sc1ccccc1.
What is the InChIKey of N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide?
The InChIKey is KXVJHVHVRRGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-4-5-6-10-13-20-17(22)16(19-14(2)21)18(20)23-15-11-8-7-9-12-15/h7-9,11-12,16,18H,3-6,10,13H2,1-2H3,(H,19,21).
What are the key properties of N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide?
N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide has a molecular weight of 334.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide is sourced from PubChem (CID 67635740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).