3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C22H25N3O3S2 — CID 2425187

IUPAC3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3)sc2c1
InChIInChI=1S/C22H25N3O3S2/c1-14-7-8-19-20(10-14)29-22(23-19)24-21(26)17-5-4-6-18(11-17)30(27,28)25-12-15(2)9-16(3)13-25/h4-8,10-11,15-16H,9,12-13H2,1-3H3,(H,23,24,26)/t15-,16-/m0/s1
InChIKeyYFCJBUXRQMTHKZ-HOTGVXAUSA-N
MW443.59 g/mol
LogP4.52
Rot. Bonds4

About 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2425187) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID2425187
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3)sc2c1
InChIInChI=1S/C22H25N3O3S2/c1-14-7-8-19-20(10-14)29-22(23-19)24-21(26)17-5-4-6-18(11-17)30(27,28)25-12-15(2)9-16(3)13-25/h4-8,10-11,15-16H,9,12-13H2,1-3H3,(H,23,24,26)/t15-,16-/m0/s1
InChIKeyYFCJBUXRQMTHKZ-HOTGVXAUSA-N
XLogP4.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043736
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 27602452
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 35983333
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085984
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 2483488
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35983340
N-(2,3-dimethylphenyl)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2347527

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 2425187) is 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3)sc2c1.
What is the InChIKey of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YFCJBUXRQMTHKZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-7-8-19-20(10-14)29-22(23-19)24-21(26)17-5-4-6-18(11-17)30(27,28)25-12-15(2)9-16(3)13-25/h4-8,10-11,15-16H,9,12-13H2,1-3H3,(H,23,24,26)/t15-,16-/m0/s1.
What are the key properties of 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 443.59 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2425187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).