2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone

C22H26N6O2S — CID 123145087

IUPAC2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESCCC1=C(CC(=O)c2nccs2)N=C2C(=CC1)n1c(C)nnc1C1(CC)COCCN21
InChIInChI=1S/C22H26N6O2S/c1-4-15-6-7-17-19(24-16(15)12-18(29)20-23-8-11-31-20)27-9-10-30-13-22(27,5-2)21-26-25-14(3)28(17)21/h7-8,11H,4-6,9-10,12-13H2,1-3H3
InChIKeyPTYIBSCGYLHTBS-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.57
Rot. Bonds5

About 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone

2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 123145087) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone
PubChem CID123145087
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESCCC1=C(CC(=O)c2nccs2)N=C2C(=CC1)n1c(C)nnc1C1(CC)COCCN21
InChIInChI=1S/C22H26N6O2S/c1-4-15-6-7-17-19(24-16(15)12-18(29)20-23-8-11-31-20)27-9-10-30-13-22(27,5-2)21-26-25-14(3)28(17)21/h7-8,11H,4-6,9-10,12-13H2,1-3H3
InChIKeyPTYIBSCGYLHTBS-UHFFFAOYSA-N
XLogP3.57
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone (CID 123145087) is 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone is CCC1=C(CC(=O)c2nccs2)N=C2C(=CC1)n1c(C)nnc1C1(CC)COCCN21.
What is the InChIKey of 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is PTYIBSCGYLHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-4-15-6-7-17-19(24-16(15)12-18(29)20-23-8-11-31-20)27-9-10-30-13-22(27,5-2)21-26-25-14(3)28(17)21/h7-8,11H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone?
2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 438.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,16-diethyl-3-methyl-9-oxa-2,4,5,12,14-pentazatetracyclo[11.5.0.02,6.07,12]octadeca-1(18),3,5,13,15-pentaen-15-yl)-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 123145087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).