2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

C14H20N4O2S — CID 78962064

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESCCN(CC(=O)Nc1cccc2c1N=S=N2)CC(C)(C)O
InChIInChI=1S/C14H20N4O2S/c1-4-18(9-14(2,3)20)8-12(19)15-10-6-5-7-11-13(10)17-21-16-11/h5-7,20H,4,8-9H2,1-3H3,(H,15,19)
InChIKeyLGRJCUWVJGXITP-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.44
Rot. Bonds6

About 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (PubChem CID 78962064) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
PubChem CID78962064
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESCCN(CC(=O)Nc1cccc2c1N=S=N2)CC(C)(C)O
InChIInChI=1S/C14H20N4O2S/c1-4-18(9-14(2,3)20)8-12(19)15-10-6-5-7-11-13(10)17-21-16-11/h5-7,20H,4,8-9H2,1-3H3,(H,15,19)
InChIKeyLGRJCUWVJGXITP-UHFFFAOYSA-N
XLogP2.44
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962251
N-[2-(aminomethyl)phenyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 79380838
N-(2,6-dimethylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78963573
2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912885
2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 81493337
N-(2,4-dimethylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78963407
2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78792958
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(3-fluorophenyl)acetamide
CID 78962382
N-(3-aminophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 79384491
N-(3-chlorophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962723
N-(3-acetylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962325
N-(4-amino-2-chlorophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 79384076

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (CID 78962064) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is CCN(CC(=O)Nc1cccc2c1N=S=N2)CC(C)(C)O.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The InChIKey is LGRJCUWVJGXITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-18(9-14(2,3)20)8-12(19)15-10-6-5-7-11-13(10)17-21-16-11/h5-7,20H,4,8-9H2,1-3H3,(H,15,19).
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide has a molecular weight of 308.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is sourced from PubChem (CID 78962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).