8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

C20H20N2O2S — CID 91838912

IUPAC8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILESCc1ncsc1CCN(C)Cc1ccc2c3c(cccc13)C(=O)OC2
InChIInChI=1S/C20H20N2O2S/c1-13-18(25-12-21-13)8-9-22(2)10-14-6-7-15-11-24-20(23)17-5-3-4-16(14)19(15)17/h3-7,12H,8-11H2,1-2H3
InChIKeySADCTAOBGGHSGV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.95
Rot. Bonds5

About 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (PubChem CID 91838912) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one.

Molecular Properties

Compound Name8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
PubChem CID91838912
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILESCc1ncsc1CCN(C)Cc1ccc2c3c(cccc13)C(=O)OC2
InChIInChI=1S/C20H20N2O2S/c1-13-18(25-12-21-13)8-9-22(2)10-14-6-7-15-11-24-20(23)17-5-3-4-16(14)19(15)17/h3-7,12H,8-11H2,1-2H3
InChIKeySADCTAOBGGHSGV-UHFFFAOYSA-N
XLogP3.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The IUPAC name of 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (CID 91838912) is 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one.
What is the SMILES notation for 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The canonical SMILES for 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one is Cc1ncsc1CCN(C)Cc1ccc2c3c(cccc13)C(=O)OC2.
What is the InChIKey of 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The InChIKey is SADCTAOBGGHSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-18(25-12-21-13)8-9-22(2)10-14-6-7-15-11-24-20(23)17-5-3-4-16(14)19(15)17/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one has a molecular weight of 352.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one is sourced from PubChem (CID 91838912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).