3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide

C18H22Cl2N2OS — CID 1178241

IUPAC3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC(C)(C)N1
InChIInChI=1S/C18H22Cl2N2OS/c1-17(2)8-11(9-18(3,4)22-17)21-16(23)15-14(20)12-6-5-10(19)7-13(12)24-15/h5-7,11,22H,8-9H2,1-4H3,(H,21,23)
InChIKeyCUYBPDXPQYEAIB-UHFFFAOYSA-N
MW385.36 g/mol
LogP5.25
Rot. Bonds2

About 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 1178241) has the molecular formula C18H22Cl2N2OS and a molecular weight of 385.36 g/mol. Its IUPAC name is 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID1178241
Molecular FormulaC18H22Cl2N2OS
Molecular Weight385.36 g/mol
Exact Mass384.08
IUPAC Name3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC(C)(C)N1
InChIInChI=1S/C18H22Cl2N2OS/c1-17(2)8-11(9-18(3,4)22-17)21-16(23)15-14(20)12-6-5-10(19)7-13(12)24-15/h5-7,11,22H,8-9H2,1-4H3,(H,21,23)
InChIKeyCUYBPDXPQYEAIB-UHFFFAOYSA-N
XLogP5.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide (CID 1178241) is 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide is CC1(C)CC(NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC(C)(C)N1.
What is the InChIKey of 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is CUYBPDXPQYEAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2OS/c1-17(2)8-11(9-18(3,4)22-17)21-16(23)15-14(20)12-6-5-10(19)7-13(12)24-15/h5-7,11,22H,8-9H2,1-4H3,(H,21,23).
What are the key properties of 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.36 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1178241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).