N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide

C20H24N2O2S — CID 562133

IUPACN-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide
SMILESO=C(CCSCCC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H24N2O2S/c23-19(21-15-17-7-3-1-4-8-17)11-13-25-14-12-20(24)22-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,23)(H,22,24)
InChIKeyAYQMPZWLCZDJEJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.13
Rot. Bonds10

About N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide

N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 562133) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID562133
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide
SMILESO=C(CCSCCC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H24N2O2S/c23-19(21-15-17-7-3-1-4-8-17)11-13-25-14-12-20(24)22-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,23)(H,22,24)
InChIKeyAYQMPZWLCZDJEJ-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide (CID 562133) is N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide is O=C(CCSCCC(=O)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is AYQMPZWLCZDJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-19(21-15-17-7-3-1-4-8-17)11-13-25-14-12-20(24)22-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,23)(H,22,24).
What are the key properties of N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide?
N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 356.49 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(benzylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 562133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).