N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide

C16H20N2O4S — CID 557197

IUPACN-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide
SMILESO=C(CCSCCC(=O)NCc1ccco1)NCc1ccco1
InChIInChI=1S/C16H20N2O4S/c19-15(17-11-13-3-1-7-21-13)5-9-23-10-6-16(20)18-12-14-4-2-8-22-14/h1-4,7-8H,5-6,9-12H2,(H,17,19)(H,18,20)
InChIKeyCEZASUFPAMQAHC-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.32
Rot. Bonds10

About N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide

N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 557197) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID557197
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide
SMILESO=C(CCSCCC(=O)NCc1ccco1)NCc1ccco1
InChIInChI=1S/C16H20N2O4S/c19-15(17-11-13-3-1-7-21-13)5-9-23-10-6-16(20)18-12-14-4-2-8-22-14/h1-4,7-8H,5-6,9-12H2,(H,17,19)(H,18,20)
InChIKeyCEZASUFPAMQAHC-UHFFFAOYSA-N
XLogP2.32
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide (CID 557197) is N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide is O=C(CCSCCC(=O)NCc1ccco1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is CEZASUFPAMQAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-15(17-11-13-3-1-7-21-13)5-9-23-10-6-16(20)18-12-14-4-2-8-22-14/h1-4,7-8H,5-6,9-12H2,(H,17,19)(H,18,20).
What are the key properties of N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide?
N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 336.41 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 557197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).