(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane

C16H20N4OS — CID 135116474

IUPAC(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nnc(-c3ccccc3)s1)C2
InChIInChI=1S/C16H20N4OS/c1-19-7-12-8-20(9-14(19)11-21-10-12)16-18-17-15(22-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m1/s1
InChIKeyVCMIMLCXTMRSHZ-OCCSQVGLSA-N
MW316.43 g/mol
LogP1.97
Rot. Bonds2

About (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135116474) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135116474
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nnc(-c3ccccc3)s1)C2
InChIInChI=1S/C16H20N4OS/c1-19-7-12-8-20(9-14(19)11-21-10-12)16-18-17-15(22-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m1/s1
InChIKeyVCMIMLCXTMRSHZ-OCCSQVGLSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135116474) is (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane is CN1C[C@H]2COC[C@@H]1CN(c1nnc(-c3ccccc3)s1)C2.
What is the InChIKey of (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is VCMIMLCXTMRSHZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-19-7-12-8-20(9-14(19)11-21-10-12)16-18-17-15(22-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 316.43 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135116474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).