N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C20H21N3O3S2 — CID 16831300

IUPACN-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4ncsc4c3)cc2)C1
InChIInChI=1S/C20H21N3O3S2/c1-14-3-2-10-23(12-14)28(25,26)17-7-4-15(5-8-17)20(24)22-16-6-9-18-19(11-16)27-13-21-18/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyJGXWICANFLVARG-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.97
Rot. Bonds4

About N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 16831300) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID16831300
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4ncsc4c3)cc2)C1
InChIInChI=1S/C20H21N3O3S2/c1-14-3-2-10-23(12-14)28(25,26)17-7-4-15(5-8-17)20(24)22-16-6-9-18-19(11-16)27-13-21-18/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyJGXWICANFLVARG-UHFFFAOYSA-N
XLogP3.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
CID 41208043
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-methylsulfanylphenyl)benzamide
CID 16811498
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 3333979
4-(acetamidomethyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 46820186
N-methyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxamide
CID 16815510
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-(3-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065568
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5078395

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 16831300) is N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4ncsc4c3)cc2)C1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is JGXWICANFLVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-3-2-10-23(12-14)28(25,26)17-7-4-15(5-8-17)20(24)22-16-6-9-18-19(11-16)27-13-21-18/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 16831300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).