N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide

C12H10F9N3O2S — CID 4549709

IUPACN,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C(=O)N(C)C
InChIInChI=1S/C12H10F9N3O2S/c1-4-5(6(25)24(2)3)27-8(22-4)23-7(26)9(13,14)10(15,16)11(17,18)12(19,20)21/h1-3H3,(H,22,23,26)
InChIKeyKUGHEDQJKJQSLQ-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.56
Rot. Bonds5

About N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide

N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 4549709) has the molecular formula C12H10F9N3O2S and a molecular weight of 431.28 g/mol. Its IUPAC name is N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide
PubChem CID4549709
Molecular FormulaC12H10F9N3O2S
Molecular Weight431.28 g/mol
Exact Mass431.04
IUPAC NameN,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C(=O)N(C)C
InChIInChI=1S/C12H10F9N3O2S/c1-4-5(6(25)24(2)3)27-8(22-4)23-7(26)9(13,14)10(15,16)11(17,18)12(19,20)21/h1-3H3,(H,22,23,26)
InChIKeyKUGHEDQJKJQSLQ-UHFFFAOYSA-N
XLogP3.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide (CID 4549709) is N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C(=O)N(C)C.
What is the InChIKey of N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is KUGHEDQJKJQSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9N3O2S/c1-4-5(6(25)24(2)3)27-8(22-4)23-7(26)9(13,14)10(15,16)11(17,18)12(19,20)21/h1-3H3,(H,22,23,26).
What are the key properties of N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide?
N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 431.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 4549709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).