N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide

C15H19N3O3S — CID 899303

IUPACN-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
SMILESCCc1nc2sc3c(c2c(=O)n1NC(C)=O)CC(C)(C)OC3
InChIInChI=1S/C15H19N3O3S/c1-5-11-16-13-12(14(20)18(11)17-8(2)19)9-6-15(3,4)21-7-10(9)22-13/h5-7H2,1-4H3,(H,17,19)
InChIKeyFLQXHZXVYJJBGE-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.96
Rot. Bonds2

About N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide

N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide (PubChem CID 899303) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
PubChem CID899303
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
SMILESCCc1nc2sc3c(c2c(=O)n1NC(C)=O)CC(C)(C)OC3
InChIInChI=1S/C15H19N3O3S/c1-5-11-16-13-12(14(20)18(11)17-8(2)19)9-6-15(3,4)21-7-10(9)22-13/h5-7H2,1-4H3,(H,17,19)
InChIKeyFLQXHZXVYJJBGE-UHFFFAOYSA-N
XLogP1.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
The IUPAC name of N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide (CID 899303) is N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide.
What is the SMILES notation for N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
The canonical SMILES for N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide is CCc1nc2sc3c(c2c(=O)n1NC(C)=O)CC(C)(C)OC3.
What is the InChIKey of N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
The InChIKey is FLQXHZXVYJJBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-5-11-16-13-12(14(20)18(11)17-8(2)19)9-6-15(3,4)21-7-10(9)22-13/h5-7H2,1-4H3,(H,17,19).
What are the key properties of N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide has a molecular weight of 321.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide is sourced from PubChem (CID 899303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).