2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C22H25N3O4S2 — CID 42065241

IUPAC2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-15-6-11-19-20(13-15)30-22(23-19)24-21(26)14-16-5-3-4-12-25(16)31(27,28)18-9-7-17(29-2)8-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,23,24,26)/t16-/m0/s1
InChIKeyFZIGHSWHSNQUMI-INIZCTEOSA-N
MW459.59 g/mol
LogP4.19
Rot. Bonds6

About 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 42065241) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID42065241
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-15-6-11-19-20(13-15)30-22(23-19)24-21(26)14-16-5-3-4-12-25(16)31(27,28)18-9-7-17(29-2)8-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,23,24,26)/t16-/m0/s1
InChIKeyFZIGHSWHSNQUMI-INIZCTEOSA-N
XLogP4.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
N-(2,5-dimethoxyphenyl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562340
N-(2,5-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826823
N-(3,4-dimethoxyphenyl)-2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26842465
N-(3-fluoro-4-methylphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836998
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 27443569
2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26562223
N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065249
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562158
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 42065088
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562376

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 42065241) is 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FZIGHSWHSNQUMI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15-6-11-19-20(13-15)30-22(23-19)24-21(26)14-16-5-3-4-12-25(16)31(27,28)18-9-7-17(29-2)8-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,23,24,26)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 42065241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).