N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide

C20H21ClN4O3S2 — CID 16814071

IUPACN'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(Cl)cccc4s3)cc2)C1
InChIInChI=1S/C20H21ClN4O3S2/c1-13-4-3-11-25(12-13)30(27,28)15-9-7-14(8-10-15)19(26)23-24-20-22-18-16(21)5-2-6-17(18)29-20/h2,5-10,13H,3-4,11-12H2,1H3,(H,22,24)(H,23,26)
InChIKeyNSUNLNKOFWSABD-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.13
Rot. Bonds5

About N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide

N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide (PubChem CID 16814071) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
PubChem CID16814071
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC NameN'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(Cl)cccc4s3)cc2)C1
InChIInChI=1S/C20H21ClN4O3S2/c1-13-4-3-11-25(12-13)30(27,28)15-9-7-14(8-10-15)19(26)23-24-20-22-18-16(21)5-2-6-17(18)29-20/h2,5-10,13H,3-4,11-12H2,1H3,(H,22,24)(H,23,26)
InChIKeyNSUNLNKOFWSABD-UHFFFAOYSA-N
XLogP4.13
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.13
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

N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711
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-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043733
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 16825080
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930535
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043754
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 16825074
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043749
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4161079

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide?
The IUPAC name of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide (CID 16814071) is N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide.
What is the SMILES notation for N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide?
The canonical SMILES for N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(Cl)cccc4s3)cc2)C1.
What is the InChIKey of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide?
The InChIKey is NSUNLNKOFWSABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-13-4-3-11-25(12-13)30(27,28)15-9-7-14(8-10-15)19(26)23-24-20-22-18-16(21)5-2-6-17(18)29-20/h2,5-10,13H,3-4,11-12H2,1H3,(H,22,24)(H,23,26).
What are the key properties of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide?
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide has a molecular weight of 465.00 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide is sourced from PubChem (CID 16814071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).