7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one

C21H26N4O3S — CID 163461188

IUPAC7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one
SMILESCCC1=C(CC(=O)c2nccs2)N=C2C(=CC1)N(C)C(=O)C1(CC)COCCN21
InChIInChI=1S/C21H26N4O3S/c1-4-14-6-7-16-18(23-15(14)12-17(26)19-22-8-11-29-19)25-9-10-28-13-21(25,5-2)20(27)24(16)3/h7-8,11H,4-6,9-10,12-13H2,1-3H3
InChIKeyBORYHCFLRKADDI-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.02
Rot. Bonds5

About 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one

7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one (PubChem CID 163461188) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one.

Molecular Properties

Compound Name7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one
PubChem CID163461188
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one
SMILESCCC1=C(CC(=O)c2nccs2)N=C2C(=CC1)N(C)C(=O)C1(CC)COCCN21
InChIInChI=1S/C21H26N4O3S/c1-4-14-6-7-16-18(23-15(14)12-17(26)19-22-8-11-29-19)25-9-10-28-13-21(25,5-2)20(27)24(16)3/h7-8,11H,4-6,9-10,12-13H2,1-3H3
InChIKeyBORYHCFLRKADDI-UHFFFAOYSA-N
XLogP3.02
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one?
The IUPAC name of 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one (CID 163461188) is 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one.
What is the SMILES notation for 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one?
The canonical SMILES for 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one is CCC1=C(CC(=O)c2nccs2)N=C2C(=CC1)N(C)C(=O)C1(CC)COCCN21.
What is the InChIKey of 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one?
The InChIKey is BORYHCFLRKADDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-14-6-7-16-18(23-15(14)12-17(26)19-22-8-11-29-19)25-9-10-28-13-21(25,5-2)20(27)24(16)3/h7-8,11H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one?
7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one has a molecular weight of 414.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-diethyl-9-methyl-14-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-5-oxa-2,9,15-triazatricyclo[8.5.0.02,7]pentadeca-1(15),10,13-trien-8-one is sourced from PubChem (CID 163461188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).