N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

C12H7F13N2OS — CID 3284051

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C
InChIInChI=1S/C12H7F13N2OS/c1-3-4(2)29-6(26-3)27-5(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H3,(H,26,27,28)
InChIKeyKGYQDJLNYRNMGE-UHFFFAOYSA-N
MW474.24 g/mol
LogP5.44
Rot. Bonds6

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 3284051) has the molecular formula C12H7F13N2OS and a molecular weight of 474.24 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
PubChem CID3284051
Molecular FormulaC12H7F13N2OS
Molecular Weight474.24 g/mol
Exact Mass474.01
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C
InChIInChI=1S/C12H7F13N2OS/c1-3-4(2)29-6(26-3)27-5(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H3,(H,26,27,28)
InChIKeyKGYQDJLNYRNMGE-UHFFFAOYSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.24
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 3284051) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The InChIKey is KGYQDJLNYRNMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F13N2OS/c1-3-4(2)29-6(26-3)27-5(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H3,(H,26,27,28).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 474.24 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 3284051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).