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

C13H21N3S — CID 10444878

IUPAC3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole
SMILESCCCCc1nsnc1C1CN2CCC[C@@H]1C2
InChIInChI=1S/C13H21N3S/c1-2-3-6-12-13(15-17-14-12)11-9-16-7-4-5-10(11)8-16/h10-11H,2-9H2,1H3/t10-,11?/m1/s1
InChIKeyMPYBMAIGKOMSPW-NFJWQWPMSA-N
MW251.40 g/mol
LogP2.69
Rot. Bonds4

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

3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole (PubChem CID 10444878) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole
PubChem CID10444878
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole
SMILESCCCCc1nsnc1C1CN2CCC[C@@H]1C2
InChIInChI=1S/C13H21N3S/c1-2-3-6-12-13(15-17-14-12)11-9-16-7-4-5-10(11)8-16/h10-11H,2-9H2,1H3/t10-,11?/m1/s1
InChIKeyMPYBMAIGKOMSPW-NFJWQWPMSA-N
XLogP2.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-[(5R,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-ethylsulfanyl-1,2,5-thiadiazole
CID 10736306
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
bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
CID 57206230
(3R,4R)-3-(3-propylpyrazin-2-yl)-1-azabicyclo[2.2.1]heptane
CID 15750214
4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
CID 10291116
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexan-2-yloxy-1,2,5-thiadiazole
CID 19784326
4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide
CID 57056966
3-[(5R,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-[(3R)-1-(4-chlorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
CID 139898623
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
5-(1-azabicyclo[3.2.1]octan-6-yl)-3-methyl-1,2,4-oxadiazole
CID 21476654
6-propoxy-1-azabicyclo[3.2.1]octane
CID 19848699

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole?
The IUPAC name of 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole (CID 10444878) is 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole?
The canonical SMILES for 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole is CCCCc1nsnc1C1CN2CCC[C@@H]1C2.
What is the InChIKey of 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole?
The InChIKey is MPYBMAIGKOMSPW-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-3-6-12-13(15-17-14-12)11-9-16-7-4-5-10(11)8-16/h10-11H,2-9H2,1H3/t10-,11?/m1/s1.
What are the key properties of 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole?
3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole has a molecular weight of 251.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole is sourced from PubChem (CID 10444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).