3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole

C14H23N3S2 — CID 100925167

IUPAC3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
SMILESCCCCCSc1nsnc1[C@@H]1CN2CCC[C@@H]1C2
InChIInChI=1S/C14H23N3S2/c1-2-3-4-8-18-14-13(15-19-16-14)12-10-17-7-5-6-11(12)9-17/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
InChIKeyARGLYHMZTRCRQG-VXGBXAGGSA-N
MW297.49 g/mol
LogP3.63
Rot. Bonds6

About 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole

3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole (PubChem CID 100925167) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
PubChem CID100925167
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC Name3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
SMILESCCCCCSc1nsnc1[C@@H]1CN2CCC[C@@H]1C2
InChIInChI=1S/C14H23N3S2/c1-2-3-4-8-18-14-13(15-19-16-14)12-10-17-7-5-6-11(12)9-17/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
InChIKeyARGLYHMZTRCRQG-VXGBXAGGSA-N
XLogP3.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole with MolForge

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Related Compounds

3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 131719928
3-[(5R,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-ethylsulfanyl-1,2,5-thiadiazole
CID 10736306
bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
CID 57206230
3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole
CID 10444878
4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
CID 10291116
4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide
CID 57056966
3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide
CID 18704928
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole
CID 18704932
3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
CID 19600360
2-(4-propylsulfanyl-1,2,5-thiadiazol-3-yl)-1-azabicyclo[3.2.1]octan-6-ol
CID 19600305
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexan-2-yloxy-1,2,5-thiadiazole
CID 19784326

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole?
The IUPAC name of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole (CID 100925167) is 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole?
The canonical SMILES for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole is CCCCCSc1nsnc1[C@@H]1CN2CCC[C@@H]1C2.
What is the InChIKey of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole?
The InChIKey is ARGLYHMZTRCRQG-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-2-3-4-8-18-14-13(15-19-16-14)12-10-17-7-5-6-11(12)9-17/h11-12H,2-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole?
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole has a molecular weight of 297.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole is sourced from PubChem (CID 100925167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).