(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

C12H14Cl2N4OS — CID 103928865

IUPAC(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
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H14Cl2N4OS/c1-12(2,3)10(15)11(19)16-7-5(13)4-6(14)8-9(7)18-20-17-8/h4,10H,15H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyUTEIPHOGZYGFPI-JTQLQIEISA-N
MW333.24 g/mol
LogP4.03
Rot. Bonds2

About (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

(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 (PubChem CID 103928865) has the molecular formula C12H14Cl2N4OS and a molecular weight of 333.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID103928865
Molecular FormulaC12H14Cl2N4OS
Molecular Weight333.24 g/mol
Exact Mass332.03
IUPAC Name(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
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H14Cl2N4OS/c1-12(2,3)10(15)11(19)16-7-5(13)4-6(14)8-9(7)18-20-17-8/h4,10H,15H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyUTEIPHOGZYGFPI-JTQLQIEISA-N
XLogP4.03
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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 (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 with MolForge

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Related Compounds

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
(2R)-2-amino-3,3-dimethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 103928303
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-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
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-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pentanamide
CID 81075951
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-amino-3,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
CID 76892574
(2R)-2-amino-3,3-dimethyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 107641656
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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of (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?
The InChIKey is UTEIPHOGZYGFPI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14Cl2N4OS/c1-12(2,3)10(15)11(19)16-7-5(13)4-6(14)8-9(7)18-20-17-8/h4,10H,15H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.24 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 103928865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).