4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile

C17H18N4S2 — CID 10291116

IUPAC4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nsnc2[C@@H]2CN3CCC[C@@H]2C3)cc1
InChIInChI=1S/C17H18N4S2/c18-8-12-3-5-13(6-4-12)11-22-17-16(19-23-20-17)15-10-21-7-1-2-14(15)9-21/h3-6,14-15H,1-2,7,9-11H2/t14-,15-/m1/s1
InChIKeyHUPQOSJKCVYLKN-HUUCEWRRSA-N
MW342.49 g/mol
LogP3.51
Rot. Bonds4

About 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 10291116) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID10291116
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nsnc2[C@@H]2CN3CCC[C@@H]2C3)cc1
InChIInChI=1S/C17H18N4S2/c18-8-12-3-5-13(6-4-12)11-22-17-16(19-23-20-17)15-10-21-7-1-2-14(15)9-21/h3-6,14-15H,1-2,7,9-11H2/t14-,15-/m1/s1
InChIKeyHUPQOSJKCVYLKN-HUUCEWRRSA-N
XLogP3.51
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 2806828
3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole
CID 10444878
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339
4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
CID 84755257
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 25252574
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 82032218
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955330
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile (CID 10291116) is 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nsnc2[C@@H]2CN3CCC[C@@H]2C3)cc1.
What is the InChIKey of 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is HUPQOSJKCVYLKN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H18N4S2/c18-8-12-3-5-13(6-4-12)11-22-17-16(19-23-20-17)15-10-21-7-1-2-14(15)9-21/h3-6,14-15H,1-2,7,9-11H2/t14-,15-/m1/s1.
What are the key properties of 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 342.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 10291116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).