N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide

C21H22N4O5S2 — CID 16813997

IUPACN'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc4ncsc4c3)cc2)CC(C)O1
InChIInChI=1S/C21H22N4O5S2/c1-13-10-25(11-14(2)30-13)32(28,29)17-6-3-15(4-7-17)20(26)23-24-21(27)16-5-8-18-19(9-16)31-12-22-18/h3-9,12-14H,10-11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyADCOQDMPODRKLY-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.17
Rot. Bonds4

About N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide

N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide (PubChem CID 16813997) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
PubChem CID16813997
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc4ncsc4c3)cc2)CC(C)O1
InChIInChI=1S/C21H22N4O5S2/c1-13-10-25(11-14(2)30-13)32(28,29)17-6-3-15(4-7-17)20(26)23-24-21(27)16-5-8-18-19(9-16)31-12-22-18/h3-9,12-14H,10-11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyADCOQDMPODRKLY-UHFFFAOYSA-N
XLogP2.17
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.17
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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
CID 41208043
5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide
CID 4691526
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2088924
N-[2-(2,6-dimethylmorpholin-4-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 51114210
N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16831300
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 2308187
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27486484

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide?
The IUPAC name of N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide (CID 16813997) is N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide.
What is the SMILES notation for N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide?
The canonical SMILES for N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide is CC1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc4ncsc4c3)cc2)CC(C)O1.
What is the InChIKey of N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide?
The InChIKey is ADCOQDMPODRKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-13-10-25(11-14(2)30-13)32(28,29)17-6-3-15(4-7-17)20(26)23-24-21(27)16-5-8-18-19(9-16)31-12-22-18/h3-9,12-14H,10-11H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide?
N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide has a molecular weight of 474.56 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide is sourced from PubChem (CID 16813997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).