13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C26H26N6O2S — CID 3012394

IUPAC13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3ccc(-c4csc(N)n4)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C26H26N6O2S/c1-4-32-23-19(25(33)31(3)21-6-5-10-28-24(21)32)13-17(14-29-23)9-11-34-22-8-7-18(12-16(22)2)20-15-35-26(27)30-20/h5-8,10,12-15H,4,9,11H2,1-3H3,(H2,27,30)
InChIKeyJHKWFUQHMDOJGA-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.86
Rot. Bonds6

About 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 3012394) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID3012394
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3ccc(-c4csc(N)n4)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C26H26N6O2S/c1-4-32-23-19(25(33)31(3)21-6-5-10-28-24(21)32)13-17(14-29-23)9-11-34-22-8-7-18(12-16(22)2)20-15-35-26(27)30-20/h5-8,10,12-15H,4,9,11H2,1-3H3,(H2,27,30)
InChIKeyJHKWFUQHMDOJGA-UHFFFAOYSA-N
XLogP4.86
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 3012394) is 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CCOc3ccc(-c4csc(N)n4)cc3C)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is JHKWFUQHMDOJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-4-32-23-19(25(33)31(3)21-6-5-10-28-24(21)32)13-17(14-29-23)9-11-34-22-8-7-18(12-16(22)2)20-15-35-26(27)30-20/h5-8,10,12-15H,4,9,11H2,1-3H3,(H2,27,30).
What are the key properties of 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 486.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 3012394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).