3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid

C17H27N3O6S2 — CID 131719928

IUPAC3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCCCSc1nsnc1[C@@H]1CN2CCC[C@@H]1C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C13H21N3S2.C4H6O6/c1-2-3-7-17-13-12(14-18-15-13)11-9-16-6-4-5-10(11)8-16;5-1(3(7)8)2(6)4(9)10/h10-11H,2-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,11-;1-,2-/m11/s1
InChIKeyTXWSSIXKBLQVTM-RYXFHKDPSA-N
MW433.55 g/mol
LogP1.12
Rot. Bonds8

About 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid

3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 131719928) has the molecular formula C17H27N3O6S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID131719928
Molecular FormulaC17H27N3O6S2
Molecular Weight433.55 g/mol
Exact Mass433.13
IUPAC Name3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCCCSc1nsnc1[C@@H]1CN2CCC[C@@H]1C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C13H21N3S2.C4H6O6/c1-2-3-7-17-13-12(14-18-15-13)11-9-16-6-4-5-10(11)8-16;5-1(3(7)8)2(6)4(9)10/h10-11H,2-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,11-;1-,2-/m11/s1
InChIKeyTXWSSIXKBLQVTM-RYXFHKDPSA-N
XLogP1.12
TPSA144.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 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) is 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid is CCCCSc1nsnc1[C@@H]1CN2CCC[C@@H]1C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is TXWSSIXKBLQVTM-RYXFHKDPSA-N. The full InChI is InChI=1S/C13H21N3S2.C4H6O6/c1-2-3-7-17-13-12(14-18-15-13)11-9-16-6-4-5-10(11)8-16;5-1(3(7)8)2(6)4(9)10/h10-11H,2-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,11-;1-,2-/m11/s1.
What are the key properties of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid?
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 433.55 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 131719928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).