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

C10H7Cl2F3N4OS — CID 79264365

IUPACN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
SMILESO=C(CNCC(F)(F)F)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H7Cl2F3N4OS/c11-4-1-5(12)8-9(19-21-18-8)7(4)17-6(20)2-16-3-10(13,14)15/h1,16H,2-3H2,(H,17,20)
InChIKeyCYGUVXFTTVEGGJ-UHFFFAOYSA-N
MW359.16 g/mol
LogP3.81
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-(2,2,2-trifluoroethylamino)acetamide

N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide (PubChem CID 79264365) has the molecular formula C10H7Cl2F3N4OS and a molecular weight of 359.16 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-(2,2,2-trifluoroethylamino)acetamide.

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-(2,2,2-trifluoroethylamino)acetamide
PubChem CID79264365
Molecular FormulaC10H7Cl2F3N4OS
Molecular Weight359.16 g/mol
Exact Mass357.97
IUPAC NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
SMILESO=C(CNCC(F)(F)F)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H7Cl2F3N4OS/c11-4-1-5(12)8-9(19-21-18-8)7(4)17-6(20)2-16-3-10(13,14)15/h1,16H,2-3H2,(H,17,20)
InChIKeyCYGUVXFTTVEGGJ-UHFFFAOYSA-N
XLogP3.81
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.81
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-(2,2,2-trifluoroethylamino)acetamide 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-(2,2,2-trifluoroethylamino)acetamide?
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-(2,2,2-trifluoroethylamino)acetamide (CID 79264365) is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide.
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-(2,2,2-trifluoroethylamino)acetamide?
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-(2,2,2-trifluoroethylamino)acetamide is O=C(CNCC(F)(F)F)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-(2,2,2-trifluoroethylamino)acetamide?
The InChIKey is CYGUVXFTTVEGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F3N4OS/c11-4-1-5(12)8-9(19-21-18-8)7(4)17-6(20)2-16-3-10(13,14)15/h1,16H,2-3H2,(H,17,20).
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-(2,2,2-trifluoroethylamino)acetamide?
N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide has a molecular weight of 359.16 g/mol, XLogP of 3.81, 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-(2,2,2-trifluoroethylamino)acetamide is sourced from PubChem (CID 79264365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).