2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C17H17N3O2S — CID 24771956

IUPAC2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCc1csc(CC(=O)N2CCc3cccc4c3C2CNC4=O)n1
InChIInChI=1S/C17H17N3O2S/c1-10-9-23-14(19-10)7-15(21)20-6-5-11-3-2-4-12-16(11)13(20)8-18-17(12)22/h2-4,9,13H,5-8H2,1H3,(H,18,22)
InChIKeyBIEHYKHVCMIZHI-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.86
Rot. Bonds2

About 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24771956) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24771956
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCc1csc(CC(=O)N2CCc3cccc4c3C2CNC4=O)n1
InChIInChI=1S/C17H17N3O2S/c1-10-9-23-14(19-10)7-15(21)20-6-5-11-3-2-4-12-16(11)13(20)8-18-17(12)22/h2-4,9,13H,5-8H2,1H3,(H,18,22)
InChIKeyBIEHYKHVCMIZHI-UHFFFAOYSA-N
XLogP1.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24771956) is 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is Cc1csc(CC(=O)N2CCc3cccc4c3C2CNC4=O)n1.
What is the InChIKey of 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is BIEHYKHVCMIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-9-23-14(19-10)7-15(21)20-6-5-11-3-2-4-12-16(11)13(20)8-18-17(12)22/h2-4,9,13H,5-8H2,1H3,(H,18,22).
What are the key properties of 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 327.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24771956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).