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

C12H9F3N2O2S2 — CID 87353197

IUPACN-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cscn1
InChIInChI=1S/C12H9F3N2O2S2/c1-6(7-4-20-5-16-7)17-11(19)9-3-2-8(21-9)10(18)12(13,14)15/h2-6H,1H3,(H,17,19)
InChIKeyPVZXTLLLNBFBFR-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.44
Rot. Bonds4

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

N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide (PubChem CID 87353197) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
PubChem CID87353197
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC NameN-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cscn1
InChIInChI=1S/C12H9F3N2O2S2/c1-6(7-4-20-5-16-7)17-11(19)9-3-2-8(21-9)10(18)12(13,14)15/h2-6H,1H3,(H,17,19)
InChIKeyPVZXTLLLNBFBFR-UHFFFAOYSA-N
XLogP3.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide (CID 87353197) is N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide is CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cscn1.
What is the InChIKey of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
The InChIKey is PVZXTLLLNBFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c1-6(7-4-20-5-16-7)17-11(19)9-3-2-8(21-9)10(18)12(13,14)15/h2-6H,1H3,(H,17,19).
What are the key properties of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide is sourced from PubChem (CID 87353197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).