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

C25H23N5O2S — CID 3012393

IUPAC2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3ccc(-c4cscn4)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H23N5O2S/c1-3-30-23-20(25(31)29(2)22-5-4-11-26-24(22)30)13-17(14-27-23)10-12-32-19-8-6-18(7-9-19)21-15-33-16-28-21/h4-9,11,13-16H,3,10,12H2,1-2H3
InChIKeyYMXJIXWVRCSXMC-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.97
Rot. Bonds6

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

2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 3012393) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 Name2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID3012393
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3ccc(-c4cscn4)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H23N5O2S/c1-3-30-23-20(25(31)29(2)22-5-4-11-26-24(22)30)13-17(14-27-23)10-12-32-19-8-6-18(7-9-19)21-15-33-16-28-21/h4-9,11,13-16H,3,10,12H2,1-2H3
InChIKeyYMXJIXWVRCSXMC-UHFFFAOYSA-N
XLogP4.97
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 3012393) is 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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(-c4cscn4)cc3)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 YMXJIXWVRCSXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-30-23-20(25(31)29(2)22-5-4-11-26-24(22)30)13-17(14-27-23)10-12-32-19-8-6-18(7-9-19)21-15-33-16-28-21/h4-9,11,13-16H,3,10,12H2,1-2H3.
What are the key properties of 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 457.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)phenoxy]ethyl]-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 3012393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).