N-(3-ethoxypropyl)-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)acetamide

C18H24N4O3S — CID 16669768

IUPACN-(3-ethoxypropyl)-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)acetamide
SMILESCCOCCCNC(=O)Cn1nc(CC)n2c(cc3sc(C)cc32)c1=O
InChIInChI=1S/C18H24N4O3S/c1-4-16-20-21(11-17(23)19-7-6-8-25-5-2)18(24)14-10-15-13(22(14)16)9-12(3)26-15/h9-10H,4-8,11H2,1-3H3,(H,19,23)
InChIKeySGYFMBVZJONHMT-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.12
Rot. Bonds8

About N-(3-ethoxypropyl)-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)acetamide

N-(3-ethoxypropyl)-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)acetamide (PubChem CID 16669768) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-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)acetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-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)acetamide
PubChem CID16669768
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-(3-ethoxypropyl)-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)acetamide
SMILESCCOCCCNC(=O)Cn1nc(CC)n2c(cc3sc(C)cc32)c1=O
InChIInChI=1S/C18H24N4O3S/c1-4-16-20-21(11-17(23)19-7-6-8-25-5-2)18(24)14-10-15-13(22(14)16)9-12(3)26-15/h9-10H,4-8,11H2,1-3H3,(H,19,23)
InChIKeySGYFMBVZJONHMT-UHFFFAOYSA-N
XLogP2.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-ethoxypropyl)-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)acetamide with MolForge

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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-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)acetamide
CID 20884443
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
N-[3-[benzyl(propan-2-yl)amino]propyl]-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)acetamide
CID 20884450
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-(thiophen-2-ylmethyl)acetamide
CID 16669763
ethyl 4-[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)acetyl]piperazine-1-carboxylate
CID 45106339
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20885008
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-(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)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 20884573
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20884837
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20886148
N-butan-2-yl-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 53298229
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)-N-(3-methylbutyl)acetamide
CID 20884310

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-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)acetamide?
The IUPAC name of N-(3-ethoxypropyl)-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)acetamide (CID 16669768) is N-(3-ethoxypropyl)-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)acetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-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)acetamide?
The canonical SMILES for N-(3-ethoxypropyl)-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)acetamide is CCOCCCNC(=O)Cn1nc(CC)n2c(cc3sc(C)cc32)c1=O.
What is the InChIKey of N-(3-ethoxypropyl)-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)acetamide?
The InChIKey is SGYFMBVZJONHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-4-16-20-21(11-17(23)19-7-6-8-25-5-2)18(24)14-10-15-13(22(14)16)9-12(3)26-15/h9-10H,4-8,11H2,1-3H3,(H,19,23).
What are the key properties of N-(3-ethoxypropyl)-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)acetamide?
N-(3-ethoxypropyl)-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)acetamide has a molecular weight of 376.48 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-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)acetamide is sourced from PubChem (CID 16669768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).