10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one

C22H23N3O2S — CID 118001443

IUPAC10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one
SMILESCCN(CC)CCn1c2ccc3c(c2c2cc(-c4ncco4)sc21)CCC3=O
InChIInChI=1S/C22H23N3O2S/c1-3-24(4-2)10-11-25-17-7-5-14-15(6-8-18(14)26)20(17)16-13-19(28-22(16)25)21-23-9-12-27-21/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3
InChIKeyPDGVUTNHOCUVSO-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.98
Rot. Bonds6

About 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one

10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one (PubChem CID 118001443) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one.

Molecular Properties

Compound Name10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one
PubChem CID118001443
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one
SMILESCCN(CC)CCn1c2ccc3c(c2c2cc(-c4ncco4)sc21)CCC3=O
InChIInChI=1S/C22H23N3O2S/c1-3-24(4-2)10-11-25-17-7-5-14-15(6-8-18(14)26)20(17)16-13-19(28-22(16)25)21-23-9-12-27-21/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3
InChIKeyPDGVUTNHOCUVSO-UHFFFAOYSA-N
XLogP4.98
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
The IUPAC name of 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one (CID 118001443) is 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one.
What is the SMILES notation for 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
The canonical SMILES for 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one is CCN(CC)CCn1c2ccc3c(c2c2cc(-c4ncco4)sc21)CCC3=O.
What is the InChIKey of 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
The InChIKey is PDGVUTNHOCUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-24(4-2)10-11-25-17-7-5-14-15(6-8-18(14)26)20(17)16-13-19(28-22(16)25)21-23-9-12-27-21/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3.
What are the key properties of 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one?
10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one has a molecular weight of 393.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(diethylamino)ethyl]-13-(1,3-oxazol-2-yl)-12-thia-10-azatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2(6),7,11(15),13-pentaen-5-one is sourced from PubChem (CID 118001443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).