N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide

C23H28N4O3S2 — CID 41043754

IUPACN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESCc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc2c1C
InChIInChI=1S/C23H28N4O3S2/c1-14-11-15(2)13-27(12-14)32(29,30)19-8-6-18(7-9-19)22(28)25-26-23-24-21-17(4)16(3)5-10-20(21)31-23/h5-10,14-15H,11-13H2,1-4H3,(H,24,26)(H,25,28)/t14-,15-/m0/s1
InChIKeyDWIMDWMOLNKKHI-GJZGRUSLSA-N
MW472.64 g/mol
LogP4.34
Rot. Bonds5

About N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide

N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide (PubChem CID 41043754) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
PubChem CID41043754
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESCc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc2c1C
InChIInChI=1S/C23H28N4O3S2/c1-14-11-15(2)13-27(12-14)32(29,30)19-8-6-18(7-9-19)22(28)25-26-23-24-21-17(4)16(3)5-10-20(21)31-23/h5-10,14-15H,11-13H2,1-4H3,(H,24,26)(H,25,28)/t14-,15-/m0/s1
InChIKeyDWIMDWMOLNKKHI-GJZGRUSLSA-N
XLogP4.34
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.34
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'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043752
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3329820
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043736
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043749
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide
CID 4248363
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043726
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16814071
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 16825074
N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 41038013
N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043783

Frequently Asked Questions

What is the IUPAC name of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
The IUPAC name of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide (CID 41043754) is N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide.
What is the SMILES notation for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
The canonical SMILES for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide is Cc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc2c1C.
What is the InChIKey of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
The InChIKey is DWIMDWMOLNKKHI-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-14-11-15(2)13-27(12-14)32(29,30)19-8-6-18(7-9-19)22(28)25-26-23-24-21-17(4)16(3)5-10-20(21)31-23/h5-10,14-15H,11-13H2,1-4H3,(H,24,26)(H,25,28)/t14-,15-/m0/s1.
What are the key properties of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide has a molecular weight of 472.64 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 41043754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).