(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

C14H20N2O3S — CID 129397758

IUPAC(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
SMILESCC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(Cc1ccon1)[C@H]3C2
InChIInChI=1S/C14H20N2O3S/c1-13(2)10-3-5-14(13)9-20(17,18)16(12(14)7-10)8-11-4-6-19-15-11/h4,6,10,12H,3,5,7-9H2,1-2H3/t10-,12+,14+/m1/s1
InChIKeyOPOAPECAPLYYCZ-OSMZGAPFSA-N
MW296.39 g/mol
LogP2.01
Rot. Bonds2

About (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

(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 (PubChem CID 129397758) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129397758
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(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
SMILESCC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(Cc1ccon1)[C@H]3C2
InChIInChI=1S/C14H20N2O3S/c1-13(2)10-3-5-14(13)9-20(17,18)16(12(14)7-10)8-11-4-6-19-15-11/h4,6,10,12H,3,5,7-9H2,1-2H3/t10-,12+,14+/m1/s1
InChIKeyOPOAPECAPLYYCZ-OSMZGAPFSA-N
XLogP2.01
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
[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)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 99837390
(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
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
(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
(1S,5R,7R)-4,10,10-trimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 86814862
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone
CID 139038459
2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)ethynyl-trimethylsilane
CID 135008008
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
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(Cc1ccon1)[C@H]3C2.
What is the InChIKey of (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?
The InChIKey is OPOAPECAPLYYCZ-OSMZGAPFSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-13(2)10-3-5-14(13)9-20(17,18)16(12(14)7-10)8-11-4-6-19-15-11/h4,6,10,12H,3,5,7-9H2,1-2H3/t10-,12+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 296.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129397758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).