N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C18H17N3O2S — CID 50948141

IUPACN-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCC(c1nccs1)N(C)C(=O)c1cn2c3c(cccc3c1=O)CC2
InChIInChI=1S/C18H17N3O2S/c1-11(17-19-7-9-24-17)20(2)18(23)14-10-21-8-6-12-4-3-5-13(15(12)21)16(14)22/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyDKEOHVFDWCRACX-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.85
Rot. Bonds3

About N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 50948141) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID50948141
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCC(c1nccs1)N(C)C(=O)c1cn2c3c(cccc3c1=O)CC2
InChIInChI=1S/C18H17N3O2S/c1-11(17-19-7-9-24-17)20(2)18(23)14-10-21-8-6-12-4-3-5-13(15(12)21)16(14)22/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyDKEOHVFDWCRACX-UHFFFAOYSA-N
XLogP2.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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9-Cyclopropyl-6-fluoro-7-(1,3-thiazol-2-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
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CID 66840608
[1-(4-Fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]cyclobutyl]methanone
CID 89798532
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US20250091994, Example 38
CID 176247914

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 50948141) is N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CC(c1nccs1)N(C)C(=O)c1cn2c3c(cccc3c1=O)CC2.
What is the InChIKey of N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is DKEOHVFDWCRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(17-19-7-9-24-17)20(2)18(23)14-10-21-8-6-12-4-3-5-13(15(12)21)16(14)22/h3-5,7,9-11H,6,8H2,1-2H3.
What are the key properties of N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 50948141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).