4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide

C22H26N4O3S2 — CID 41043736

IUPAC4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
SMILESCc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1
InChIInChI=1S/C22H26N4O3S2/c1-14-4-9-19-20(11-14)30-22(23-19)25-24-21(27)17-5-7-18(8-6-17)31(28,29)26-12-15(2)10-16(3)13-26/h4-9,11,15-16H,10,12-13H2,1-3H3,(H,23,25)(H,24,27)/t15-,16-/m0/s1
InChIKeyAHNOGPHWONGWFS-HOTGVXAUSA-N
MW458.61 g/mol
LogP4.03
Rot. Bonds5

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide (PubChem CID 41043736) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide.

Molecular Properties

Compound Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
PubChem CID41043736
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
SMILESCc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1
InChIInChI=1S/C22H26N4O3S2/c1-14-4-9-19-20(11-14)30-22(23-19)25-24-21(27)17-5-7-18(8-6-17)31(28,29)26-12-15(2)10-16(3)13-26/h4-9,11,15-16H,10,12-13H2,1-3H3,(H,23,25)(H,24,27)/t15-,16-/m0/s1
InChIKeyAHNOGPHWONGWFS-HOTGVXAUSA-N
XLogP4.03
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043749
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043754
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2425187
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
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
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-chloro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzohydrazide
CID 18553490
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 41038013
N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929593

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide (CID 41043736) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide.
What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide is Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1.
What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
The InChIKey is AHNOGPHWONGWFS-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-4-9-19-20(11-14)30-22(23-19)25-24-21(27)17-5-7-18(8-6-17)31(28,29)26-12-15(2)10-16(3)13-26/h4-9,11,15-16H,10,12-13H2,1-3H3,(H,23,25)(H,24,27)/t15-,16-/m0/s1.
What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide has a molecular weight of 458.61 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide is sourced from PubChem (CID 41043736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).