N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

C17H20N4O2S — CID 94091578

IUPACN-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCCc1nc2c(sc3ncccc32)c(=O)n1CC(=O)N[C@@H](C)CC
InChIInChI=1S/C17H20N4O2S/c1-4-10(3)19-13(22)9-21-12(5-2)20-14-11-7-6-8-18-16(11)24-15(14)17(21)23/h6-8,10H,4-5,9H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyLIKQPLYGVWGVJI-JTQLQIEISA-N
MW344.44 g/mol
LogP2.48
Rot. Bonds5

About N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (PubChem CID 94091578) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
PubChem CID94091578
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCCc1nc2c(sc3ncccc32)c(=O)n1CC(=O)N[C@@H](C)CC
InChIInChI=1S/C17H20N4O2S/c1-4-10(3)19-13(22)9-21-12(5-2)20-14-11-7-6-8-18-16(11)24-15(14)17(21)23/h6-8,10H,4-5,9H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyLIKQPLYGVWGVJI-JTQLQIEISA-N
XLogP2.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833996
N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770851
N-[(4-chlorophenyl)methyl]-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834193
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023
2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide
CID 94071429
N-(2-methoxy-5-methylphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834191
2-(2-ethyl-4-oxoquinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 51981540
N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27373767
ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate
CID 50769961
N-(2,4-dimethoxyphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833878
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
2-[(5-butyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-cyclopentylacetamide
CID 50770867

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (CID 94091578) is N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is CCc1nc2c(sc3ncccc32)c(=O)n1CC(=O)N[C@@H](C)CC.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The InChIKey is LIKQPLYGVWGVJI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-10(3)19-13(22)9-21-12(5-2)20-14-11-7-6-8-18-16(11)24-15(14)17(21)23/h6-8,10H,4-5,9H2,1-3H3,(H,19,22)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide has a molecular weight of 344.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is sourced from PubChem (CID 94091578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).