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

C17H24N4O2S — CID 137335106

IUPAC(1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCCc1nc(N2C[C@@H]3COC[C@H](C2)N(Cc2ccc(C)s2)C3)no1
InChIInChI=1S/C17H24N4O2S/c1-3-16-18-17(19-23-16)21-7-13-6-20(14(8-21)11-22-10-13)9-15-5-4-12(2)24-15/h4-5,13-14H,3,6-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyXEQULNNYXNAHDQ-KGLIPLIRSA-N
MW348.47 g/mol
LogP2.34
Rot. Bonds4

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

(1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 137335106) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID137335106
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCCc1nc(N2C[C@@H]3COC[C@H](C2)N(Cc2ccc(C)s2)C3)no1
InChIInChI=1S/C17H24N4O2S/c1-3-16-18-17(19-23-16)21-7-13-6-20(14(8-21)11-22-10-13)9-15-5-4-12(2)24-15/h4-5,13-14H,3,6-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyXEQULNNYXNAHDQ-KGLIPLIRSA-N
XLogP2.34
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 137335106) is (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is CCc1nc(N2C[C@@H]3COC[C@H](C2)N(Cc2ccc(C)s2)C3)no1.
What is the InChIKey of (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is XEQULNNYXNAHDQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-16-18-17(19-23-16)21-7-13-6-20(14(8-21)11-22-10-13)9-15-5-4-12(2)24-15/h4-5,13-14H,3,6-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 348.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(5-ethyl-1,2,4-oxadiazol-3-yl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 137335106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).