N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide

C16H13F2N3OS2 — CID 46925861

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)F
InChIInChI=1S/C16H13F2N3OS2/c17-13(18)14(22)21-16-12(8-5-6-19-7-11(8)24-16)15-20-9-3-1-2-4-10(9)23-15/h1-4,13,19H,5-7H2,(H,21,22)
InChIKeyNRYSIYZIRHQJSQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.87
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide (PubChem CID 46925861) has the molecular formula C16H13F2N3OS2 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
PubChem CID46925861
Molecular FormulaC16H13F2N3OS2
Molecular Weight365.43 g/mol
Exact Mass365.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)F
InChIInChI=1S/C16H13F2N3OS2/c17-13(18)14(22)21-16-12(8-5-6-19-7-11(8)24-16)15-20-9-3-1-2-4-10(9)23-15/h1-4,13,19H,5-7H2,(H,21,22)
InChIKeyNRYSIYZIRHQJSQ-UHFFFAOYSA-N
XLogP3.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide (CID 46925861) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide?
The InChIKey is NRYSIYZIRHQJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS2/c17-13(18)14(22)21-16-12(8-5-6-19-7-11(8)24-16)15-20-9-3-1-2-4-10(9)23-15/h1-4,13,19H,5-7H2,(H,21,22).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide has a molecular weight of 365.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 46925861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).