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

C18H16F3N3OS2 — CID 71007437

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CC(F)(F)F)C2
InChIInChI=1S/C18H16F3N3OS2/c1-10(25)22-16-15(17-23-12-4-2-3-5-13(12)26-17)11-6-7-24(8-14(11)27-16)9-18(19,20)21/h2-5H,6-9H2,1H3,(H,22,25)
InChIKeyTYWYLVFNQIQSGG-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.90
Rot. Bonds3

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

N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 71007437) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
PubChem CID71007437
Molecular FormulaC18H16F3N3OS2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CC(F)(F)F)C2
InChIInChI=1S/C18H16F3N3OS2/c1-10(25)22-16-15(17-23-12-4-2-3-5-13(12)26-17)11-6-7-24(8-14(11)27-16)9-18(19,20)21/h2-5H,6-9H2,1H3,(H,22,25)
InChIKeyTYWYLVFNQIQSGG-UHFFFAOYSA-N
XLogP4.90
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (CID 71007437) is N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CC(F)(F)F)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The InChIKey is TYWYLVFNQIQSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS2/c1-10(25)22-16-15(17-23-12-4-2-3-5-13(12)26-17)11-6-7-24(8-14(11)27-16)9-18(19,20)21/h2-5H,6-9H2,1H3,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 411.47 g/mol, XLogP of 4.90, 3 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-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 71007437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).