N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C13H11F3N4OS2 — CID 54408101

IUPACN-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCNc1nc(C(F)(F)F)c(C(=O)NC(C#N)c2cccs2)s1
InChIInChI=1S/C13H11F3N4OS2/c1-2-18-12-20-10(13(14,15)16)9(23-12)11(21)19-7(6-17)8-4-3-5-22-8/h3-5,7H,2H2,1H3,(H,18,20)(H,19,21)
InChIKeyVSELVKMYSJVZIE-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.65
Rot. Bonds5

About N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 54408101) has the molecular formula C13H11F3N4OS2 and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID54408101
Molecular FormulaC13H11F3N4OS2
Molecular Weight360.39 g/mol
Exact Mass360.03
IUPAC NameN-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCNc1nc(C(F)(F)F)c(C(=O)NC(C#N)c2cccs2)s1
InChIInChI=1S/C13H11F3N4OS2/c1-2-18-12-20-10(13(14,15)16)9(23-12)11(21)19-7(6-17)8-4-3-5-22-8/h3-5,7H,2H2,1H3,(H,18,20)(H,19,21)
InChIKeyVSELVKMYSJVZIE-UHFFFAOYSA-N
XLogP3.65
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 54408101) is N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCNc1nc(C(F)(F)F)c(C(=O)NC(C#N)c2cccs2)s1.
What is the InChIKey of N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VSELVKMYSJVZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS2/c1-2-18-12-20-10(13(14,15)16)9(23-12)11(21)19-7(6-17)8-4-3-5-22-8/h3-5,7H,2H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(thiophen-2-yl)methyl]-2-(ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 54408101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).