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

C18H20F4N6O4S2 — CID 3280062

IUPACN,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)sc1C(=O)N(C)C
InChIInChI=1S/C18H20F4N6O4S2/c1-7-9(11(29)27(3)4)33-15(23-7)25-13(31)17(19,20)18(21,22)14(32)26-16-24-8(2)10(34-16)12(30)28(5)6/h1-6H3,(H,23,25,31)(H,24,26,32)
InChIKeyBJRPBAUMBSEZQT-UHFFFAOYSA-N
MW524.52 g/mol
LogP2.47
Rot. Bonds7

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

N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide (PubChem CID 3280062) has the molecular formula C18H20F4N6O4S2 and a molecular weight of 524.52 g/mol. Its IUPAC name is N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide.

Molecular Properties

Compound NameN,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide
PubChem CID3280062
Molecular FormulaC18H20F4N6O4S2
Molecular Weight524.52 g/mol
Exact Mass524.09
IUPAC NameN,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)sc1C(=O)N(C)C
InChIInChI=1S/C18H20F4N6O4S2/c1-7-9(11(29)27(3)4)33-15(23-7)25-13(31)17(19,20)18(21,22)14(32)26-16-24-8(2)10(34-16)12(30)28(5)6/h1-6H3,(H,23,25,31)(H,24,26,32)
InChIKeyBJRPBAUMBSEZQT-UHFFFAOYSA-N
XLogP2.47
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.47
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-tetrafluorobutanediamide?
The IUPAC name of N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide (CID 3280062) is N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide.
What is the SMILES notation for N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide?
The canonical SMILES for N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide is Cc1nc(NC(=O)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-tetrafluorobutanediamide?
The InChIKey is BJRPBAUMBSEZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N6O4S2/c1-7-9(11(29)27(3)4)33-15(23-7)25-13(31)17(19,20)18(21,22)14(32)26-16-24-8(2)10(34-16)12(30)28(5)6/h1-6H3,(H,23,25,31)(H,24,26,32).
What are the key properties of N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide?
N,N'-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3,3-tetrafluorobutanediamide has a molecular weight of 524.52 g/mol, XLogP of 2.47, 7 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-tetrafluorobutanediamide is sourced from PubChem (CID 3280062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).