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NAQJVOSQYCJSKE-UHFFFAOYSA-N

C17H13F3N2OS2 — CID 71071188

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]thiophene-3-carboxamide
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)sc1NC(=O)c1ccsc1
InChIInChI=1S/C17H13F3N2OS2/c1-10-16(22-15(23)12-5-6-24-9-12)25-14(21-10)8-11-3-2-4-13(7-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,22,23)
InChIKeyNAQJVOSQYCJSKE-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.37
Rot. Bonds4

About NAQJVOSQYCJSKE-UHFFFAOYSA-N

NAQJVOSQYCJSKE-UHFFFAOYSA-N (PubChem CID 71071188) has the molecular formula C17H13F3N2OS2 and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameNAQJVOSQYCJSKE-UHFFFAOYSA-N
PubChem CID71071188
Molecular FormulaC17H13F3N2OS2
Molecular Weight382.43 g/mol
Exact Mass382.04
IUPAC NameN-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]thiophene-3-carboxamide
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)sc1NC(=O)c1ccsc1
InChIInChI=1S/C17H13F3N2OS2/c1-10-16(22-15(23)12-5-6-24-9-12)25-14(21-10)8-11-3-2-4-13(7-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,22,23)
InChIKeyNAQJVOSQYCJSKE-UHFFFAOYSA-N
XLogP5.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of NAQJVOSQYCJSKE-UHFFFAOYSA-N?
The IUPAC name of NAQJVOSQYCJSKE-UHFFFAOYSA-N (CID 71071188) is N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]thiophene-3-carboxamide.
What is the SMILES notation for NAQJVOSQYCJSKE-UHFFFAOYSA-N?
The canonical SMILES for NAQJVOSQYCJSKE-UHFFFAOYSA-N is Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1NC(=O)c1ccsc1.
What is the InChIKey of NAQJVOSQYCJSKE-UHFFFAOYSA-N?
The InChIKey is NAQJVOSQYCJSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS2/c1-10-16(22-15(23)12-5-6-24-9-12)25-14(21-10)8-11-3-2-4-13(7-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,22,23).
What are the key properties of NAQJVOSQYCJSKE-UHFFFAOYSA-N?
NAQJVOSQYCJSKE-UHFFFAOYSA-N has a molecular weight of 382.43 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for NAQJVOSQYCJSKE-UHFFFAOYSA-N is sourced from PubChem (CID 71071188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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