3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide

C17H20ClFN2OS — CID 25236737

IUPAC3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C17H20ClFN2OS/c1-10(2)21-8-6-11(7-9-21)20-17(22)16-15(18)14-12(19)4-3-5-13(14)23-16/h3-5,10-11H,6-9H2,1-2H3,(H,20,22)
InChIKeyXJUABCSJMJGPBN-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.30
Rot. Bonds3

About 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 25236737) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID25236737
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C17H20ClFN2OS/c1-10(2)21-8-6-11(7-9-21)20-17(22)16-15(18)14-12(19)4-3-5-13(14)23-16/h3-5,10-11H,6-9H2,1-2H3,(H,20,22)
InChIKeyXJUABCSJMJGPBN-UHFFFAOYSA-N
XLogP4.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide (CID 25236737) is 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide is CC(C)N1CCC(NC(=O)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is XJUABCSJMJGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-10(2)21-8-6-11(7-9-21)20-17(22)16-15(18)14-12(19)4-3-5-13(14)23-16/h3-5,10-11H,6-9H2,1-2H3,(H,20,22).
What are the key properties of 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 354.88 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25236737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).