2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide

C24H25N3O4S — CID 3138976

IUPAC2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
SMILESCC(SCc1ccccc1)C(=O)NN=Cc1ccc(OCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H25N3O4S/c1-18(32-17-20-6-3-2-4-7-20)24(29)27-26-14-19-9-11-21(12-10-19)31-16-23(28)25-15-22-8-5-13-30-22/h2-14,18H,15-17H2,1H3,(H,25,28)(H,27,29)
InChIKeyDENLZIAJQZBMBG-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.75
Rot. Bonds11

About 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide

2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide (PubChem CID 3138976) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
PubChem CID3138976
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
SMILESCC(SCc1ccccc1)C(=O)NN=Cc1ccc(OCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H25N3O4S/c1-18(32-17-20-6-3-2-4-7-20)24(29)27-26-14-19-9-11-21(12-10-19)31-16-23(28)25-15-22-8-5-13-30-22/h2-14,18H,15-17H2,1H3,(H,25,28)(H,27,29)
InChIKeyDENLZIAJQZBMBG-UHFFFAOYSA-N
XLogP3.75
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 94833119
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
N-(furan-2-ylmethyl)-2-[4-[[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 4027048
N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 3911922
N-(furan-2-ylmethyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832433
4-tert-butyl-N-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 5440236
2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3110500
N'-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94832505
N-(furan-2-ylmethyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260109
N'-[(Z)-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126254438
N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832643
N-benzyl-N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832350

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide (CID 3138976) is 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide is CC(SCc1ccccc1)C(=O)NN=Cc1ccc(OCC(=O)NCc2ccco2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
The InChIKey is DENLZIAJQZBMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-18(32-17-20-6-3-2-4-7-20)24(29)27-26-14-19-9-11-21(12-10-19)31-16-23(28)25-15-22-8-5-13-30-22/h2-14,18H,15-17H2,1H3,(H,25,28)(H,27,29).
What are the key properties of 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide has a molecular weight of 451.55 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 3138976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).