(7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one

C21H22N6O2S — CID 54249547

IUPAC(7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one
SMILESC=CCN(CC=C)Cc1nc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2sccc2-3)no1
InChIInChI=1S/C21H22N6O2S/c1-3-8-25(9-4-2)12-16-23-20(24-29-16)17-18-14-6-5-10-26(14)21(28)19-15(7-11-30-19)27(18)13-22-17/h3-4,7,11,13-14H,1-2,5-6,8-10,12H2/t14-/m0/s1
InChIKeyQVTZJXQLWWGIQQ-AWEZNQCLSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds7

About (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one

(7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one (PubChem CID 54249547) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one.

Molecular Properties

Compound Name(7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one
PubChem CID54249547
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name(7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one
SMILESC=CCN(CC=C)Cc1nc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2sccc2-3)no1
InChIInChI=1S/C21H22N6O2S/c1-3-8-25(9-4-2)12-16-23-20(24-29-16)17-18-14-6-5-10-26(14)21(28)19-15(7-11-30-19)27(18)13-22-17/h3-4,7,11,13-14H,1-2,5-6,8-10,12H2/t14-/m0/s1
InChIKeyQVTZJXQLWWGIQQ-AWEZNQCLSA-N
XLogP3.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one?
The IUPAC name of (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one (CID 54249547) is (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one.
What is the SMILES notation for (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one?
The canonical SMILES for (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one is C=CCN(CC=C)Cc1nc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2sccc2-3)no1.
What is the InChIKey of (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one?
The InChIKey is QVTZJXQLWWGIQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-3-8-25(9-4-2)12-16-23-20(24-29-16)17-18-14-6-5-10-26(14)21(28)19-15(7-11-30-19)27(18)13-22-17/h3-4,7,11,13-14H,1-2,5-6,8-10,12H2/t14-/m0/s1.
What are the key properties of (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one?
(7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one has a molecular weight of 422.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[5-[[bis(prop-2-enyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-14-thia-2,4,11-triazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,15-tetraen-12-one is sourced from PubChem (CID 54249547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).