1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone

C19H30N6O2S2 — CID 57097873

IUPAC1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nsnc2NCCSCc2ccc(CCN(C)C)o2)CC1
InChIInChI=1S/C19H30N6O2S2/c1-15(26)24-9-11-25(12-10-24)19-18(21-29-22-19)20-7-13-28-14-17-5-4-16(27-17)6-8-23(2)3/h4-5H,6-14H2,1-3H3,(H,20,21)
InChIKeyNNIYXYGLWVKRHT-UHFFFAOYSA-N
MW438.62 g/mol
LogP2.25
Rot. Bonds10

About 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone

1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone (PubChem CID 57097873) has the molecular formula C19H30N6O2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone
PubChem CID57097873
Molecular FormulaC19H30N6O2S2
Molecular Weight438.62 g/mol
Exact Mass438.19
IUPAC Name1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nsnc2NCCSCc2ccc(CCN(C)C)o2)CC1
InChIInChI=1S/C19H30N6O2S2/c1-15(26)24-9-11-25(12-10-24)19-18(21-29-22-19)20-7-13-28-14-17-5-4-16(27-17)6-8-23(2)3/h4-5H,6-14H2,1-3H3,(H,20,21)
InChIKeyNNIYXYGLWVKRHT-UHFFFAOYSA-N
XLogP2.25
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone (CID 57097873) is 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nsnc2NCCSCc2ccc(CCN(C)C)o2)CC1.
What is the InChIKey of 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone?
The InChIKey is NNIYXYGLWVKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S2/c1-15(26)24-9-11-25(12-10-24)19-18(21-29-22-19)20-7-13-28-14-17-5-4-16(27-17)6-8-23(2)3/h4-5H,6-14H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone?
1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone has a molecular weight of 438.62 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 57097873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).