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

C13H16Cl2N4OS — CID 115431859

IUPAC2-(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
SMILESCCC(CC)(CN)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H16Cl2N4OS/c1-3-13(4-2,6-16)12(20)17-9-7(14)5-8(15)10-11(9)19-21-18-10/h5H,3-4,6,16H2,1-2H3,(H,17,20)
InChIKeyJSKPEUJFNYAWBF-UHFFFAOYSA-N
MW347.27 g/mol
LogP4.42
Rot. Bonds5

About 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

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 (PubChem CID 115431859) has the molecular formula C13H16Cl2N4OS and a molecular weight of 347.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID115431859
Molecular FormulaC13H16Cl2N4OS
Molecular Weight347.27 g/mol
Exact Mass346.04
IUPAC Name2-(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
SMILESCCC(CC)(CN)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H16Cl2N4OS/c1-3-13(4-2,6-16)12(20)17-9-7(14)5-8(15)10-11(9)19-21-18-10/h5H,3-4,6,16H2,1-2H3,(H,17,20)
InChIKeyJSKPEUJFNYAWBF-UHFFFAOYSA-N
XLogP4.42
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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

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-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol
CID 81413535
(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
2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 115432610
propan-2-yl N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)carbamate
CID 116656414
2-(aminomethyl)-N-(2-chloro-4-methyl-3-pyridinyl)-2-ethylbutanamide
CID 115432614
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
2-(aminomethyl)-2-ethyl-N-(4-hydroxy-2-methylphenyl)butanamide
CID 115432577
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438
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
tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
CID 103252570
2-(aminomethyl)-N-(5-chloro-2-pyridinyl)-2-ethylbutanamide
CID 113308872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(CN)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 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?
The InChIKey is JSKPEUJFNYAWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4OS/c1-3-13(4-2,6-16)12(20)17-9-7(14)5-8(15)10-11(9)19-21-18-10/h5H,3-4,6,16H2,1-2H3,(H,17,20).
What are the key properties of 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?
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 has a molecular weight of 347.27 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 115431859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).