N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide

C22H26N4O4S2 — CID 41043752

IUPACN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
SMILESCc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc2c1C
InChIInChI=1S/C22H26N4O4S2/c1-13-5-10-19-20(16(13)4)23-22(31-19)25-24-21(27)17-6-8-18(9-7-17)32(28,29)26-11-14(2)30-15(3)12-26/h5-10,14-15H,11-12H2,1-4H3,(H,23,25)(H,24,27)/t14-,15-/m1/s1
InChIKeyKOGKGNMJMNFMAC-HUUCEWRRSA-N
MW474.61 g/mol
LogP3.47
Rot. Bonds5

About N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide

N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide (PubChem CID 41043752) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
PubChem CID41043752
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
SMILESCc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc2c1C
InChIInChI=1S/C22H26N4O4S2/c1-13-5-10-19-20(16(13)4)23-22(31-19)25-24-21(27)17-6-8-18(9-7-17)32(28,29)26-11-14(2)30-15(3)12-26/h5-10,14-15H,11-12H2,1-4H3,(H,23,25)(H,24,27)/t14-,15-/m1/s1
InChIKeyKOGKGNMJMNFMAC-HUUCEWRRSA-N
XLogP3.47
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043754
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043726
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 16825074
N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043783
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 22581327
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27486484
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide
CID 4248363
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728

Frequently Asked Questions

What is the IUPAC name of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
The IUPAC name of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide (CID 41043752) is N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide.
What is the SMILES notation for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
The canonical SMILES for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide is Cc1ccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc2c1C.
What is the InChIKey of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
The InChIKey is KOGKGNMJMNFMAC-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-13-5-10-19-20(16(13)4)23-22(31-19)25-24-21(27)17-6-8-18(9-7-17)32(28,29)26-11-14(2)30-15(3)12-26/h5-10,14-15H,11-12H2,1-4H3,(H,23,25)(H,24,27)/t14-,15-/m1/s1.
What are the key properties of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide has a molecular weight of 474.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 41043752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).