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

C21H23ClN4O3S2 — CID 41043749

IUPACN'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)C1
InChIInChI=1S/C21H23ClN4O3S2/c1-13-9-14(2)12-26(11-13)31(28,29)17-6-3-15(4-7-17)20(27)24-25-21-23-18-8-5-16(22)10-19(18)30-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t13-,14-/m1/s1
InChIKeyVESDWJQHZQYJIE-ZIAGYGMSSA-N
MW479.03 g/mol
LogP4.37
Rot. Bonds5

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

N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide (PubChem CID 41043749) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
PubChem CID41043749
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC NameN'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)C1
InChIInChI=1S/C21H23ClN4O3S2/c1-13-9-14(2)12-26(11-13)31(28,29)17-6-3-15(4-7-17)20(27)24-25-21-23-18-8-5-16(22)10-19(18)30-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t13-,14-/m1/s1
InChIKeyVESDWJQHZQYJIE-ZIAGYGMSSA-N
XLogP4.37
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.37
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

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-morpholin-4-ylsulfonylbenzohydrazide
CID 18553490
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 27602452
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043754
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790
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
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2425187

Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
The IUPAC name of N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide (CID 41043749) is N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide.
What is the SMILES notation for N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
The canonical SMILES for N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)C1.
What is the InChIKey of N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
The InChIKey is VESDWJQHZQYJIE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-13-9-14(2)12-26(11-13)31(28,29)17-6-3-15(4-7-17)20(27)24-25-21-23-18-8-5-16(22)10-19(18)30-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t13-,14-/m1/s1.
What are the key properties of N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide?
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide has a molecular weight of 479.03 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 41043749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).