7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C16H16ClN3OS — CID 168582884

IUPAC7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(NCc3cnc(Cl)s3)cc3c2N1CCC3
InChIInChI=1S/C16H16ClN3OS/c17-16-19-9-13(22-16)8-18-12-6-10-2-1-5-20-14(21)4-3-11(7-12)15(10)20/h6-7,9,18H,1-5,8H2
InChIKeyJPJFZLQFJNLBRR-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.63
Rot. Bonds3

About 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 168582884) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID168582884
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(NCc3cnc(Cl)s3)cc3c2N1CCC3
InChIInChI=1S/C16H16ClN3OS/c17-16-19-9-13(22-16)8-18-12-6-10-2-1-5-20-14(21)4-3-11(7-12)15(10)20/h6-7,9,18H,1-5,8H2
InChIKeyJPJFZLQFJNLBRR-UHFFFAOYSA-N
XLogP3.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 168582884) is 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(NCc3cnc(Cl)s3)cc3c2N1CCC3.
What is the InChIKey of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is JPJFZLQFJNLBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-16-19-9-13(22-16)8-18-12-6-10-2-1-5-20-14(21)4-3-11(7-12)15(10)20/h6-7,9,18H,1-5,8H2.
What are the key properties of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 333.84 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 168582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).