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

C21H24N4O4S2 — CID 41043711

IUPACN'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESCOc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12
InChIInChI=1S/C21H24N4O4S2/c1-14-5-4-12-25(13-14)31(27,28)16-10-8-15(9-11-16)20(26)23-24-21-22-19-17(29-2)6-3-7-18(19)30-21/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1
InChIKeyYCMZTWILIHWIAF-CQSZACIVSA-N
MW460.58 g/mol
LogP3.48
Rot. Bonds6

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

N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide (PubChem CID 41043711) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
PubChem CID41043711
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESCOc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12
InChIInChI=1S/C21H24N4O4S2/c1-14-5-4-12-25(13-14)31(27,28)16-10-8-15(9-11-16)20(26)23-24-21-22-19-17(29-2)6-3-7-18(19)30-21/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1
InChIKeyYCMZTWILIHWIAF-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-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'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043715
N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 16825080
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4161079
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
4-fluoro-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105534
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043726
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 98449460
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043754

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
The IUPAC name of N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide (CID 41043711) is N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide.
What is the SMILES notation for N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
The canonical SMILES for N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide is COc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12.
What is the InChIKey of N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
The InChIKey is YCMZTWILIHWIAF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-14-5-4-12-25(13-14)31(27,28)16-10-8-15(9-11-16)20(26)23-24-21-22-19-17(29-2)6-3-7-18(19)30-21/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1.
What are the key properties of N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide?
N'-(4-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'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 41043711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).