(2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one

C18H20N6O2S — CID 54438775

IUPAC(2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one
SMILESCCN(CC)Cc1nc(-c2ncn3c2[C@@H]2CCN2C(=O)c2sccc2-3)no1
InChIInChI=1S/C18H20N6O2S/c1-3-22(4-2)9-13-20-17(21-26-13)14-15-11-5-7-23(11)18(25)16-12(6-8-27-16)24(15)10-19-14/h6,8,10-11H,3-5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyWMPIFYQWWPBWRC-NSHDSACASA-N
MW384.47 g/mol
LogP2.73
Rot. Bonds5

About (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one

(2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one (PubChem CID 54438775) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one.

Molecular Properties

Compound Name(2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one
PubChem CID54438775
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name(2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one
SMILESCCN(CC)Cc1nc(-c2ncn3c2[C@@H]2CCN2C(=O)c2sccc2-3)no1
InChIInChI=1S/C18H20N6O2S/c1-3-22(4-2)9-13-20-17(21-26-13)14-15-11-5-7-23(11)18(25)16-12(6-8-27-16)24(15)10-19-14/h6,8,10-11H,3-5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyWMPIFYQWWPBWRC-NSHDSACASA-N
XLogP2.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one?
The IUPAC name of (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one (CID 54438775) is (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one.
What is the SMILES notation for (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one?
The canonical SMILES for (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one is CCN(CC)Cc1nc(-c2ncn3c2[C@@H]2CCN2C(=O)c2sccc2-3)no1.
What is the InChIKey of (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one?
The InChIKey is WMPIFYQWWPBWRC-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-3-22(4-2)9-13-20-17(21-26-13)14-15-11-5-7-23(11)18(25)16-12(6-8-27-16)24(15)10-19-14/h6,8,10-11H,3-5,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one?
(2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one has a molecular weight of 384.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-15-[5-(diethylaminomethyl)-1,2,4-oxadiazol-3-yl]-8-thia-5,12,14-triazatetracyclo[10.3.0.02,5.07,11]pentadeca-1(15),7(11),9,13-tetraen-6-one is sourced from PubChem (CID 54438775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).