3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile

C18H22N2O2S — CID 91647821

IUPAC3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(Cc1cccc(C#N)c1)[C@@H]3C2
InChIInChI=1S/C18H22N2O2S/c1-17(2)15-6-7-18(17)12-23(21,22)20(16(18)9-15)11-14-5-3-4-13(8-14)10-19/h3-5,8,15-16H,6-7,9,11-12H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyFNSDEAZXIQHKEM-JFIYKMOQSA-N
MW330.45 g/mol
LogP2.90
Rot. Bonds2

About 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile

3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile (PubChem CID 91647821) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile
PubChem CID91647821
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(Cc1cccc(C#N)c1)[C@@H]3C2
InChIInChI=1S/C18H22N2O2S/c1-17(2)15-6-7-18(17)12-23(21,22)20(16(18)9-15)11-14-5-3-4-13(8-14)10-19/h3-5,8,15-16H,6-7,9,11-12H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyFNSDEAZXIQHKEM-JFIYKMOQSA-N
XLogP2.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol
CID 110019056
(1R,5S,7R)-10,10-dimethyl-4-(1,2-oxazol-3-ylmethyl)-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 129397758
(1R,5S,7R)-10,10-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 99837386
(5R,7R)-4-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 127784764
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 11727932
(1S,5R,7R)-4-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-ylmethyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 131955311
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
4-[[2-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 99782255
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile (CID 91647821) is 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(Cc1cccc(C#N)c1)[C@@H]3C2.
What is the InChIKey of 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile?
The InChIKey is FNSDEAZXIQHKEM-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-17(2)15-6-7-18(17)12-23(21,22)20(16(18)9-15)11-14-5-3-4-13(8-14)10-19/h3-5,8,15-16H,6-7,9,11-12H2,1-2H3/t15-,16-,18-/m1/s1.
What are the key properties of 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile?
3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile has a molecular weight of 330.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 91647821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).