N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide

C18H17N3O2S — CID 705906

IUPACN-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2nc(C)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C18H17N3O2S/c1-10-19-17(16-14-4-3-5-15(14)24-18(16)20-10)23-13-8-6-12(7-9-13)21-11(2)22/h6-9H,3-5H2,1-2H3,(H,21,22)
InChIKeyHDYPWSJCBSZHJZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.24
Rot. Bonds3

About N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide

N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide (PubChem CID 705906) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide
PubChem CID705906
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2nc(C)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C18H17N3O2S/c1-10-19-17(16-14-4-3-5-15(14)24-18(16)20-10)23-13-8-6-12(7-9-13)21-11(2)22/h6-9H,3-5H2,1-2H3,(H,21,22)
InChIKeyHDYPWSJCBSZHJZ-UHFFFAOYSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide?
The IUPAC name of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide (CID 705906) is N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide is CC(=O)Nc1ccc(Oc2nc(C)nc3sc4c(c23)CCC4)cc1.
What is the InChIKey of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide?
The InChIKey is HDYPWSJCBSZHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10-19-17(16-14-4-3-5-15(14)24-18(16)20-10)23-13-8-6-12(7-9-13)21-11(2)22/h6-9H,3-5H2,1-2H3,(H,21,22).
What are the key properties of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide?
N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide has a molecular weight of 339.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]acetamide is sourced from PubChem (CID 705906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).