N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H28N2O4S2 — CID 112765127

IUPACN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H28N2O4S2/c1-15-6-8-17-18(14-29-20(17)12-15)22(25)23-16-7-9-19(28-2)21(13-16)30(26,27)24-10-4-3-5-11-24/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,23,25)
InChIKeyXLKQDROWMFIXHS-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.31
Rot. Bonds5

About N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 112765127) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID112765127
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H28N2O4S2/c1-15-6-8-17-18(14-29-20(17)12-15)22(25)23-16-7-9-19(28-2)21(13-16)30(26,27)24-10-4-3-5-11-24/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,23,25)
InChIKeyXLKQDROWMFIXHS-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
3,5-difluoro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 4874945
4-methoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742149
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 7917108
6-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3413217
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 8890703
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyridine-2-carboxamide
CID 4811508
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55612855
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
3-amino-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119677462
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4554734

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 112765127) is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XLKQDROWMFIXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-15-6-8-17-18(14-29-20(17)12-15)22(25)23-16-7-9-19(28-2)21(13-16)30(26,27)24-10-4-3-5-11-24/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,23,25).
What are the key properties of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 112765127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).