N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide

C20H20F8N6O4S2 — CID 4155186

IUPACN,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)sc1C(=O)N(C)C
InChIInChI=1S/C20H20F8N6O4S2/c1-7-9(11(35)33(3)4)39-15(29-7)31-13(37)17(21,22)19(25,26)20(27,28)18(23,24)14(38)32-16-30-8(2)10(40-16)12(36)34(5)6/h1-6H3,(H,29,31,37)(H,30,32,38)
InChIKeyMBOMDFLLSKZJEE-UHFFFAOYSA-N
MW624.54 g/mol
LogP3.74
Rot. Bonds9

About N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide

N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide (PubChem CID 4155186) has the molecular formula C20H20F8N6O4S2 and a molecular weight of 624.54 g/mol. Its IUPAC name is N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide.

Molecular Properties

Compound NameN,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
PubChem CID4155186
Molecular FormulaC20H20F8N6O4S2
Molecular Weight624.54 g/mol
Exact Mass624.09
IUPAC NameN,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)sc1C(=O)N(C)C
InChIInChI=1S/C20H20F8N6O4S2/c1-7-9(11(35)33(3)4)39-15(29-7)31-13(37)17(21,22)19(25,26)20(27,28)18(23,24)14(38)32-16-30-8(2)10(40-16)12(36)34(5)6/h1-6H3,(H,29,31,37)(H,30,32,38)
InChIKeyMBOMDFLLSKZJEE-UHFFFAOYSA-N
XLogP3.74
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The IUPAC name of N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide (CID 4155186) is N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide.
What is the SMILES notation for N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The canonical SMILES for N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide is Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)sc1C(=O)N(C)C.
What is the InChIKey of N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
The InChIKey is MBOMDFLLSKZJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F8N6O4S2/c1-7-9(11(35)33(3)4)39-15(29-7)31-13(37)17(21,22)19(25,26)20(27,28)18(23,24)14(38)32-16-30-8(2)10(40-16)12(36)34(5)6/h1-6H3,(H,29,31,37)(H,30,32,38).
What are the key properties of N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide?
N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide has a molecular weight of 624.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5-octafluorohexanediamide is sourced from PubChem (CID 4155186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).