(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone

C15H17N3O2S — CID 797675

IUPAC(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone
SMILESNc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C15H17N3O2S/c16-12-10-8-9-2-1-3-11(9)17-14(10)21-13(12)15(19)18-4-6-20-7-5-18/h8H,1-7,16H2
InChIKeyHEQQCBFMDVAFQV-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.84
Rot. Bonds1

About (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone

(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone (PubChem CID 797675) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone
PubChem CID797675
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone
SMILESNc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C15H17N3O2S/c16-12-10-8-9-2-1-3-11(9)17-14(10)21-13(12)15(19)18-4-6-20-7-5-18/h8H,1-7,16H2
InChIKeyHEQQCBFMDVAFQV-UHFFFAOYSA-N
XLogP1.84
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone?
The IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone (CID 797675) is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone is Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3.
What is the InChIKey of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone?
The InChIKey is HEQQCBFMDVAFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-12-10-8-9-2-1-3-11(9)17-14(10)21-13(12)15(19)18-4-6-20-7-5-18/h8H,1-7,16H2.
What are the key properties of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone?
(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone has a molecular weight of 303.39 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 797675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).