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

C21H24ClN3OS — CID 139898623

IUPAC3-[(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
SMILESCC(C)[C@H](C#Cc1ccc(Cl)cc1)Oc1nsnc1[C@H]1CN2CCC[C@H]1C2
InChIInChI=1S/C21H24ClN3OS/c1-14(2)19(10-7-15-5-8-17(22)9-6-15)26-21-20(23-27-24-21)18-13-25-11-3-4-16(18)12-25/h5-6,8-9,14,16,18-19H,3-4,11-13H2,1-2H3/t16-,18-,19-/m0/s1
InChIKeyPALLYWOYCOKVLJ-WDSOQIARSA-N
MW401.96 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 139898623) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID139898623
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name3-[(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
SMILESCC(C)[C@H](C#Cc1ccc(Cl)cc1)Oc1nsnc1[C@H]1CN2CCC[C@H]1C2
InChIInChI=1S/C21H24ClN3OS/c1-14(2)19(10-7-15-5-8-17(22)9-6-15)26-21-20(23-27-24-21)18-13-25-11-3-4-16(18)12-25/h5-6,8-9,14,16,18-19H,3-4,11-13H2,1-2H3/t16-,18-,19-/m0/s1
InChIKeyPALLYWOYCOKVLJ-WDSOQIARSA-N
XLogP4.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
CID 19365789
2-[[(4S)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]-5-(4-chlorophenyl)-1,3-thiazole
CID 118305558
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
CID 44547194
(2R)-4-(4-chlorophenyl)but-3-yn-2-amine
CID 58952384
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 18396906
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
CID 44546721
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(3-phenoxyphenyl)methoxy]-1,2,5-thiadiazole
CID 10178691
1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319615
(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727780
4-[4-(4-chlorophenyl)phenyl]but-3-yn-2-ol
CID 21322299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](C#Cc1ccc(Cl)cc1)Oc1nsnc1[C@H]1CN2CCC[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is PALLYWOYCOKVLJ-WDSOQIARSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-14(2)19(10-7-15-5-8-17(22)9-6-15)26-21-20(23-27-24-21)18-13-25-11-3-4-16(18)12-25/h5-6,8-9,14,16,18-19H,3-4,11-13H2,1-2H3/t16-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 401.96 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139898623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).