(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine

C14H25N3OS — CID 177224992

IUPAC(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
SMILESC/C=C(\CN(C)C)c1nsnc1OCCCCCC
InChIInChI=1S/C14H25N3OS/c1-5-7-8-9-10-18-14-13(15-19-16-14)12(6-2)11-17(3)4/h6H,5,7-11H2,1-4H3/b12-6+
InChIKeyFEDNNWUBOWFEBG-WUXMJOGZSA-N
MW283.44 g/mol
LogP3.46
Rot. Bonds9

About (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine

(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine (PubChem CID 177224992) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
PubChem CID177224992
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
SMILESC/C=C(\CN(C)C)c1nsnc1OCCCCCC
InChIInChI=1S/C14H25N3OS/c1-5-7-8-9-10-18-14-13(15-19-16-14)12(6-2)11-17(3)4/h6H,5,7-11H2,1-4H3/b12-6+
InChIKeyFEDNNWUBOWFEBG-WUXMJOGZSA-N
XLogP3.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate
CID 177224641
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol
CID 177226143
5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol
CID 146509622
4-dodecoxy-5-(4-dodecoxy-1,3-thiazol-5-yl)-1,3-thiazole
CID 59523103
3-hexoxy-4-(2-methyl-3-pyridinyl)-1,2,5-thiadiazole
CID 175403000
3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
CID 10827730
2,3-didecoxythieno[3,4-b]pyrazine
CID 21200017
3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
CID 19417671
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
(2-octoxy-3-pyridinyl)boronic acid
CID 57324718
4-dodecoxy-5-(4-dodecoxy-2-methyl-1,3-thiazol-5-yl)-2-methyl-1,3-thiazole
CID 59523074

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine?
The IUPAC name of (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine (CID 177224992) is (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine.
What is the SMILES notation for (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine?
The canonical SMILES for (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine is C/C=C(\CN(C)C)c1nsnc1OCCCCCC.
What is the InChIKey of (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine?
The InChIKey is FEDNNWUBOWFEBG-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-5-7-8-9-10-18-14-13(15-19-16-14)12(6-2)11-17(3)4/h6H,5,7-11H2,1-4H3/b12-6+.
What are the key properties of (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine?
(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine has a molecular weight of 283.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine is sourced from PubChem (CID 177224992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).