3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole

C13H21N3OS — CID 19417671

IUPAC3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1C1CCC=CN1
InChIInChI=1S/C13H21N3OS/c1-2-3-4-7-10-17-13-12(15-18-16-13)11-8-5-6-9-14-11/h6,9,11,14H,2-5,7-8,10H2,1H3
InChIKeyRAMXFRPOQTVMMC-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.44
Rot. Bonds7

About 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole

3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole (PubChem CID 19417671) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
PubChem CID19417671
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1C1CCC=CN1
InChIInChI=1S/C13H21N3OS/c1-2-3-4-7-10-17-13-12(15-18-16-13)11-8-5-6-9-14-11/h6,9,11,14H,2-5,7-8,10H2,1H3
InChIKeyRAMXFRPOQTVMMC-UHFFFAOYSA-N
XLogP3.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
CID 22401385
3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
CID 19804288
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
CID 172567652
2,3-didecoxythieno[3,4-b]pyrazine
CID 21200017
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
CID 172567387
3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole
CID 70300002
4-dodecoxy-5-(4-dodecoxy-2-methyl-1,3-thiazol-5-yl)-2-methyl-1,3-thiazole
CID 59523074
(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
CID 177224992
3-hexoxy-4-(2-methyl-3-pyridinyl)-1,2,5-thiadiazole
CID 175403000

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole (CID 19417671) is 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole is CCCCCCOc1nsnc1C1CCC=CN1.
What is the InChIKey of 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole?
The InChIKey is RAMXFRPOQTVMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-3-4-7-10-17-13-12(15-18-16-13)11-8-5-6-9-14-11/h6,9,11,14H,2-5,7-8,10H2,1H3.
What are the key properties of 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole?
3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole has a molecular weight of 267.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 19417671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).