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

C11H12Cl2N4OS — CID 79195689

IUPACN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide
SMILESCNCC(C)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H12Cl2N4OS/c1-5(4-14-2)11(18)15-8-6(12)3-7(13)9-10(8)17-19-16-9/h3,5,14H,4H2,1-2H3,(H,15,18)
InChIKeyMZHNICPCPMXXTF-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.51
Rot. Bonds4

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

N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide (PubChem CID 79195689) has the molecular formula C11H12Cl2N4OS and a molecular weight of 319.22 g/mol. Its IUPAC name is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide
PubChem CID79195689
Molecular FormulaC11H12Cl2N4OS
Molecular Weight319.22 g/mol
Exact Mass318.01
IUPAC NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide
SMILESCNCC(C)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H12Cl2N4OS/c1-5(4-14-2)11(18)15-8-6(12)3-7(13)9-10(8)17-19-16-9/h3,5,14H,4H2,1-2H3,(H,15,18)
InChIKeyMZHNICPCPMXXTF-UHFFFAOYSA-N
XLogP3.51
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide?
The IUPAC name of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide (CID 79195689) is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide.
What is the SMILES notation for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide?
The canonical SMILES for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide is CNCC(C)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide?
The InChIKey is MZHNICPCPMXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4OS/c1-5(4-14-2)11(18)15-8-6(12)3-7(13)9-10(8)17-19-16-9/h3,5,14H,4H2,1-2H3,(H,15,18).
What are the key properties of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide?
N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide has a molecular weight of 319.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methyl-3-(methylamino)propanamide is sourced from PubChem (CID 79195689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).