N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

C13H15N3O2S — CID 4827367

IUPACN,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCN(C)C(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C13H15N3O2S/c1-16(2)10(17)6-18-12-11-8-4-3-5-9(8)19-13(11)15-7-14-12/h7H,3-6H2,1-2H3
InChIKeyPIRASEPPVMPGOY-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.65
Rot. Bonds3

About N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (PubChem CID 4827367) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
PubChem CID4827367
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCN(C)C(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C13H15N3O2S/c1-16(2)10(17)6-18-12-11-8-4-3-5-9(8)19-13(11)15-7-14-12/h7H,3-6H2,1-2H3
InChIKeyPIRASEPPVMPGOY-UHFFFAOYSA-N
XLogP1.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The IUPAC name of N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (CID 4827367) is N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.
What is the SMILES notation for N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The canonical SMILES for N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is CN(C)C(=O)COc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The InChIKey is PIRASEPPVMPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16(2)10(17)6-18-12-11-8-4-3-5-9(8)19-13(11)15-7-14-12/h7H,3-6H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide has a molecular weight of 277.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is sourced from PubChem (CID 4827367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).