N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide

C21H24N4O4S2 — CID 41043740

IUPACN'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESCOc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)sc2c1
InChIInChI=1S/C21H24N4O4S2/c1-14-4-3-11-25(13-14)31(27,28)17-8-5-15(6-9-17)20(26)23-24-21-22-18-10-7-16(29-2)12-19(18)30-21/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1
InChIKeyCUKIAPLWVANUEW-CQSZACIVSA-N
MW460.58 g/mol
LogP3.48
Rot. Bonds6

About N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide

N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide (PubChem CID 41043740) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
PubChem CID41043740
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESCOc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)sc2c1
InChIInChI=1S/C21H24N4O4S2/c1-14-4-3-11-25(13-14)31(27,28)17-8-5-15(6-9-17)20(26)23-24-21-22-18-10-7-16(29-2)12-19(18)30-21/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1
InChIKeyCUKIAPLWVANUEW-CQSZACIVSA-N
XLogP3.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.48
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-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4161079
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043736
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16814071
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043749
4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 7105614
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862782
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 3333979
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
4-(dimethylamino)-N'-(6-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 43953148

Frequently Asked Questions

What is the IUPAC name of N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
The IUPAC name of N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide (CID 41043740) is N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide.
What is the SMILES notation for N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
The canonical SMILES for N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide is COc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)sc2c1.
What is the InChIKey of N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
The InChIKey is CUKIAPLWVANUEW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-14-4-3-11-25(13-14)31(27,28)17-8-5-15(6-9-17)20(26)23-24-21-22-18-10-7-16(29-2)12-19(18)30-21/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1.
What are the key properties of N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide has a molecular weight of 460.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 41043740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).