N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide

C13H10F10N4O2S2 — CID 5233395

IUPACN,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide
SMILESO=C(NC1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=NCCS1
InChIInChI=1S/C13H10F10N4O2S2/c14-9(15,5(28)26-7-24-1-3-30-7)11(18,19)13(22,23)12(20,21)10(16,17)6(29)27-8-25-2-4-31-8/h1-4H2,(H,24,26,28)(H,25,27,29)
InChIKeyQCEKMIPETYPYFS-UHFFFAOYSA-N
MW508.36 g/mol
LogP2.60
Rot. Bonds6

About N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide

N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide (PubChem CID 5233395) has the molecular formula C13H10F10N4O2S2 and a molecular weight of 508.36 g/mol. Its IUPAC name is N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide.

Molecular Properties

Compound NameN,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide
PubChem CID5233395
Molecular FormulaC13H10F10N4O2S2
Molecular Weight508.36 g/mol
Exact Mass508.01
IUPAC NameN,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide
SMILESO=C(NC1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=NCCS1
InChIInChI=1S/C13H10F10N4O2S2/c14-9(15,5(28)26-7-24-1-3-30-7)11(18,19)13(22,23)12(20,21)10(16,17)6(29)27-8-25-2-4-31-8/h1-4H2,(H,24,26,28)(H,25,27,29)
InChIKeyQCEKMIPETYPYFS-UHFFFAOYSA-N
XLogP2.60
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide?
The IUPAC name of N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide (CID 5233395) is N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide.
What is the SMILES notation for N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide?
The canonical SMILES for N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide is O=C(NC1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=NCCS1.
What is the InChIKey of N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide?
The InChIKey is QCEKMIPETYPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F10N4O2S2/c14-9(15,5(28)26-7-24-1-3-30-7)11(18,19)13(22,23)12(20,21)10(16,17)6(29)27-8-25-2-4-31-8/h1-4H2,(H,24,26,28)(H,25,27,29).
What are the key properties of N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide?
N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide has a molecular weight of 508.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4,5-dihydro-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6-decafluoroheptanediamide is sourced from PubChem (CID 5233395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).