3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine

C21H29N5O2S — CID 14490466

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nonc2NCCCc2ccccc2)o1
InChIInChI=1S/C21H29N5O2S/c1-26(2)15-18-10-11-19(27-18)16-29-14-13-23-21-20(24-28-25-21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12-16H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCZAOGQZBUXBQHJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.11
Rot. Bonds13

About 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine (PubChem CID 14490466) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine
PubChem CID14490466
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nonc2NCCCc2ccccc2)o1
InChIInChI=1S/C21H29N5O2S/c1-26(2)15-18-10-11-19(27-18)16-29-14-13-23-21-20(24-28-25-21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12-16H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCZAOGQZBUXBQHJ-UHFFFAOYSA-N
XLogP4.11
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine (CID 14490466) is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nonc2NCCCc2ccccc2)o1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is CZAOGQZBUXBQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-26(2)15-18-10-11-19(27-18)16-29-14-13-23-21-20(24-28-25-21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12-16H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 415.56 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 14490466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).