4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide

C11H12Cl2N4O2S — CID 103154758

IUPAC4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H12Cl2N4O2S/c1-19-5(4-14)2-8(18)15-9-6(12)3-7(13)10-11(9)17-20-16-10/h3,5H,2,4,14H2,1H3,(H,15,18)
InChIKeyAGWWAGIZGHDKNG-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.02
Rot. Bonds5

About 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide

4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide (PubChem CID 103154758) has the molecular formula C11H12Cl2N4O2S and a molecular weight of 335.22 g/mol. Its IUPAC name is 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide.

Molecular Properties

Compound Name4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide
PubChem CID103154758
Molecular FormulaC11H12Cl2N4O2S
Molecular Weight335.22 g/mol
Exact Mass334.01
IUPAC Name4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H12Cl2N4O2S/c1-19-5(4-14)2-8(18)15-9-6(12)3-7(13)10-11(9)17-20-16-10/h3,5H,2,4,14H2,1H3,(H,15,18)
InChIKeyAGWWAGIZGHDKNG-UHFFFAOYSA-N
XLogP3.02
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide with MolForge

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Related Compounds

3-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pentanamide
CID 81075951
2-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-ethylbutanamide
CID 115431859
2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine
CID 103388866
(2R)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3-dimethylbutanamide
CID 103928865
4-amino-N-(4-chloro-2-methylphenyl)-3-methoxybutanamide
CID 103154240
4-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxybutanamide;hydrochloride
CID 120586930
4-amino-N-(3-chlorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586386
5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
CID 107375951
4-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-methoxybutanamide;hydrochloride
CID 120586582
4-amino-3-methoxy-N-(5-methyl-1H-pyrazol-3-yl)butanamide
CID 103155915
4-amino-N-(3-chloro-2-fluorophenyl)-3-methoxybutanamide
CID 103154278
4-amino-3-methoxy-N-(2,4,5-trimethoxyphenyl)butanamide
CID 120593617

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide?
The IUPAC name of 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide (CID 103154758) is 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide.
What is the SMILES notation for 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide?
The canonical SMILES for 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide is COC(CN)CC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide?
The InChIKey is AGWWAGIZGHDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4O2S/c1-19-5(4-14)2-8(18)15-9-6(12)3-7(13)10-11(9)17-20-16-10/h3,5H,2,4,14H2,1H3,(H,15,18).
What are the key properties of 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide?
4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide has a molecular weight of 335.22 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide is sourced from PubChem (CID 103154758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).