N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

C16H18N4O2S — CID 16670005

IUPACN-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(=O)NC2CCC2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C16H18N4O2S/c1-2-13-18-19(9-14(21)17-11-4-3-5-11)15(22)12-8-10-6-7-23-16(10)20(12)13/h6-8,11H,2-5,9H2,1H3,(H,17,21)
InChIKeyHCFPNLZKTBTVFM-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.94
Rot. Bonds4

About N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (PubChem CID 16670005) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
PubChem CID16670005
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(=O)NC2CCC2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C16H18N4O2S/c1-2-13-18-19(9-14(21)17-11-4-3-5-11)15(22)12-8-10-6-7-23-16(10)20(12)13/h6-8,11H,2-5,9H2,1H3,(H,17,21)
InChIKeyHCFPNLZKTBTVFM-UHFFFAOYSA-N
XLogP1.94
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide with MolForge

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Related Compounds

2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16671898
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
CID 16669926
N-cycloheptyl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884572
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 16669942
3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
CID 16671920
N-[(3R)-1-(1-methylcyclopentyl)piperidin-3-yl]-2-(9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 175926243
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
CID 95797928
2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(4-methylcyclohexyl)acetamide
CID 20884424
ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
CID 169150019
N-[(1S,2S)-2-methylcyclohexyl]-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 95797919
N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670885
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884350

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (CID 16670005) is N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is CCc1nn(CC(=O)NC2CCC2)c(=O)c2cc3ccsc3n12.
What is the InChIKey of N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The InChIKey is HCFPNLZKTBTVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-2-13-18-19(9-14(21)17-11-4-3-5-11)15(22)12-8-10-6-7-23-16(10)20(12)13/h6-8,11H,2-5,9H2,1H3,(H,17,21).
What are the key properties of N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 16670005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).