N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C15H12F6N2O4S2 — CID 171927868

IUPACN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(C)NC(=O)c2ccc(C(=O)C(F)(F)F)s2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S2.C2HF3O2/c1-6(8-5-21-7(2)18-8)17-12(20)10-4-3-9(22-10)11(19)13(14,15)16;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,17,20);(H,6,7)
InChIKeyBWVWCGXZPMRKMQ-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.38
Rot. Bonds4

About N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171927868) has the molecular formula C15H12F6N2O4S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171927868
Molecular FormulaC15H12F6N2O4S2
Molecular Weight462.39 g/mol
Exact Mass462.01
IUPAC NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(C)NC(=O)c2ccc(C(=O)C(F)(F)F)s2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S2.C2HF3O2/c1-6(8-5-21-7(2)18-8)17-12(20)10-4-3-9(22-10)11(19)13(14,15)16;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,17,20);(H,6,7)
InChIKeyBWVWCGXZPMRKMQ-UHFFFAOYSA-N
XLogP4.38
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 171927868) is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(C)NC(=O)c2ccc(C(=O)C(F)(F)F)s2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BWVWCGXZPMRKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S2.C2HF3O2/c1-6(8-5-21-7(2)18-8)17-12(20)10-4-3-9(22-10)11(19)13(14,15)16;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,17,20);(H,6,7).
What are the key properties of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).