N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

C17H14F3N3OS2 — CID 71007366

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(F)(F)F)C2
InChIInChI=1S/C17H14F3N3OS2/c1-9(24)21-15-14(16-22-11-4-2-3-5-12(11)25-16)10-6-7-23(17(18,19)20)8-13(10)26-15/h2-5H,6-8H2,1H3,(H,21,24)
InChIKeyITCUYJTZWVEMCM-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.86
Rot. Bonds2

About N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 71007366) has the molecular formula C17H14F3N3OS2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
PubChem CID71007366
Molecular FormulaC17H14F3N3OS2
Molecular Weight397.45 g/mol
Exact Mass397.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(F)(F)F)C2
InChIInChI=1S/C17H14F3N3OS2/c1-9(24)21-15-14(16-22-11-4-2-3-5-12(11)25-16)10-6-7-23(17(18,19)20)8-13(10)26-15/h2-5H,6-8H2,1H3,(H,21,24)
InChIKeyITCUYJTZWVEMCM-UHFFFAOYSA-N
XLogP4.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (CID 71007366) is N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(F)(F)F)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The InChIKey is ITCUYJTZWVEMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS2/c1-9(24)21-15-14(16-22-11-4-2-3-5-12(11)25-16)10-6-7-23(17(18,19)20)8-13(10)26-15/h2-5H,6-8H2,1H3,(H,21,24).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 397.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 71007366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).