[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone

C20H24N2O3S2 — CID 71601707

IUPAC[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CSC(c4ccccc4)=N1)[C@@H]3C2
InChIInChI=1S/C20H24N2O3S2/c1-19(2)14-8-9-20(19)12-27(24,25)22(16(20)10-14)18(23)15-11-26-17(21-15)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15?,16-,20-/m1/s1
InChIKeyZJCLQZJOQJIYGX-BZZYVRKASA-N
MW404.56 g/mol
LogP2.92
Rot. Bonds2

About [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone

[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone (PubChem CID 71601707) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
PubChem CID71601707
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CSC(c4ccccc4)=N1)[C@@H]3C2
InChIInChI=1S/C20H24N2O3S2/c1-19(2)14-8-9-20(19)12-27(24,25)22(16(20)10-14)18(23)15-11-26-17(21-15)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15?,16-,20-/m1/s1
InChIKeyZJCLQZJOQJIYGX-BZZYVRKASA-N
XLogP2.92
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone (CID 71601707) is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CSC(c4ccccc4)=N1)[C@@H]3C2.
What is the InChIKey of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
The InChIKey is ZJCLQZJOQJIYGX-BZZYVRKASA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-19(2)14-8-9-20(19)12-27(24,25)22(16(20)10-14)18(23)15-11-26-17(21-15)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3/t14-,15?,16-,20-/m1/s1.
What are the key properties of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone has a molecular weight of 404.56 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71601707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).