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

C12H14Cl2N4OS — CID 81075951

IUPAC3-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pentanamide
SMILESCCC(CN)CC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H14Cl2N4OS/c1-2-6(5-15)3-9(19)16-10-7(13)4-8(14)11-12(10)18-20-17-11/h4,6H,2-3,5,15H2,1H3,(H,16,19)
InChIKeyLCORLVZYAIXTRX-UHFFFAOYSA-N
MW333.24 g/mol
LogP4.03
Rot. Bonds5

About 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

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 (PubChem CID 81075951) has the molecular formula C12H14Cl2N4OS and a molecular weight of 333.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pentanamide
PubChem CID81075951
Molecular FormulaC12H14Cl2N4OS
Molecular Weight333.24 g/mol
Exact Mass332.03
IUPAC Name3-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pentanamide
SMILESCCC(CN)CC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H14Cl2N4OS/c1-2-6(5-15)3-9(19)16-10-7(13)4-8(14)11-12(10)18-20-17-11/h4,6H,2-3,5,15H2,1H3,(H,16,19)
InChIKeyLCORLVZYAIXTRX-UHFFFAOYSA-N
XLogP4.03
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
CID 81070770
3-(aminomethyl)-N-(5-chloro-2,4-dimethoxyphenyl)pentanamide
CID 81070242
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
3-(aminomethyl)-N-pyridin-4-ylpentanamide
CID 81070382
2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid
CID 81079723
3-(aminomethyl)-N-[3-(propanoylamino)phenyl]pentanamide
CID 81087226
3-(aminomethyl)-N-(4-fluorophenyl)pentanamide
CID 81071989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CN)CC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 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?
The InChIKey is LCORLVZYAIXTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4OS/c1-2-6(5-15)3-9(19)16-10-7(13)4-8(14)11-12(10)18-20-17-11/h4,6H,2-3,5,15H2,1H3,(H,16,19).
What are the key properties of 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?
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 has a molecular weight of 333.24 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 81075951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).