(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C21H23N5O3S — CID 171992295

IUPAC(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCCc1nc(N2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2ccsc2)n2c3cccc2=O)no1
InChIInChI=1S/C21H23N5O3S/c1-2-17-23-21(24-29-17)25-10-14-8-15(11-25)19(26-16(14)4-3-5-18(26)27)20(28)22-9-13-6-7-30-12-13/h3-7,12,14-15,19H,2,8-11H2,1H3,(H,22,28)/t14-,15+,19+/m0/s1
InChIKeyIBUCXMXLPGGDMV-QMTMVMCOSA-N
MW425.51 g/mol
LogP2.34
Rot. Bonds5

About (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 171992295) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID171992295
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCCc1nc(N2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2ccsc2)n2c3cccc2=O)no1
InChIInChI=1S/C21H23N5O3S/c1-2-17-23-21(24-29-17)25-10-14-8-15(11-25)19(26-16(14)4-3-5-18(26)27)20(28)22-9-13-6-7-30-12-13/h3-7,12,14-15,19H,2,8-11H2,1H3,(H,22,28)/t14-,15+,19+/m0/s1
InChIKeyIBUCXMXLPGGDMV-QMTMVMCOSA-N
XLogP2.34
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 171992295) is (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is CCc1nc(N2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2ccsc2)n2c3cccc2=O)no1.
What is the InChIKey of (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is IBUCXMXLPGGDMV-QMTMVMCOSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-2-17-23-21(24-29-17)25-10-14-8-15(11-25)19(26-16(14)4-3-5-18(26)27)20(28)22-9-13-6-7-30-12-13/h3-7,12,14-15,19H,2,8-11H2,1H3,(H,22,28)/t14-,15+,19+/m0/s1.
What are the key properties of (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 171992295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).