(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

C17H24N2O3S — CID 127784764

IUPAC(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
SMILESCC1(C)[C@@H]2CCC13CS(=O)(=O)N(Cc1ncc(C4CC4)o1)[C@@H]3C2
InChIInChI=1S/C17H24N2O3S/c1-16(2)12-5-6-17(16)10-23(20,21)19(14(17)7-12)9-15-18-8-13(22-15)11-3-4-11/h8,11-12,14H,3-7,9-10H2,1-2H3/t12-,14-,17?/m1/s1
InChIKeyXMSLLBATYINRBX-VDCCYECJSA-N
MW336.46 g/mol
LogP2.89
Rot. Bonds3

About (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

(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 (PubChem CID 127784764) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127784764
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(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
SMILESCC1(C)[C@@H]2CCC13CS(=O)(=O)N(Cc1ncc(C4CC4)o1)[C@@H]3C2
InChIInChI=1S/C17H24N2O3S/c1-16(2)12-5-6-17(16)10-23(20,21)19(14(17)7-12)9-15-18-8-13(22-15)11-3-4-11/h8,11-12,14H,3-7,9-10H2,1-2H3/t12-,14-,17?/m1/s1
InChIKeyXMSLLBATYINRBX-VDCCYECJSA-N
XLogP2.89
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2CCC13CS(=O)(=O)N(Cc1ncc(C4CC4)o1)[C@@H]3C2.
What is the InChIKey of (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?
The InChIKey is XMSLLBATYINRBX-VDCCYECJSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-16(2)12-5-6-17(16)10-23(20,21)19(14(17)7-12)9-15-18-8-13(22-15)11-3-4-11/h8,11-12,14H,3-7,9-10H2,1-2H3/t12-,14-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127784764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).