2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide

C20H31N3O3S2 — CID 15164575

IUPAC2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide
SMILESCN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C20H31N3O3S2/c1-22(2)11-16-5-7-18(25-16)13-27-10-9-21-20(24)15-28-14-19-8-6-17(26-19)12-23(3)4/h5-8H,9-15H2,1-4H3,(H,21,24)
InChIKeyNFYOLQNDIDXOOH-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.28
Rot. Bonds13

About 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide

2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide (PubChem CID 15164575) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide
PubChem CID15164575
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Name2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide
SMILESCN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C20H31N3O3S2/c1-22(2)11-16-5-7-18(25-16)13-27-10-9-21-20(24)15-28-14-19-8-6-17(26-19)12-23(3)4/h5-8H,9-15H2,1-4H3,(H,21,24)
InChIKeyNFYOLQNDIDXOOH-UHFFFAOYSA-N
XLogP3.28
TPSA61.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide (CID 15164575) is 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide is CN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1.
What is the InChIKey of 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide?
The InChIKey is NFYOLQNDIDXOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-22(2)11-16-5-7-18(25-16)13-27-10-9-21-20(24)15-28-14-19-8-6-17(26-19)12-23(3)4/h5-8H,9-15H2,1-4H3,(H,21,24).
What are the key properties of 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide?
2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide has a molecular weight of 425.62 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 15164575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).