N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C23H27N3O3S2 — CID 16825437

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESCCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)nc12
InChIInChI=1S/C23H27N3O3S2/c1-3-16-8-7-10-20-21(16)24-23(30-20)25-22(27)17-11-13-19(14-12-17)31(28,29)26-15-6-5-9-18(26)4-2/h7-8,10-14,18H,3-6,9,15H2,1-2H3,(H,24,25,27)
InChIKeyZNSQIVFDGWLMQU-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.06
Rot. Bonds6

About N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 16825437) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID16825437
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESCCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)nc12
InChIInChI=1S/C23H27N3O3S2/c1-3-16-8-7-10-20-21(16)24-23(30-20)25-22(27)17-11-13-19(14-12-17)31(28,29)26-15-6-5-9-18(26)4-2/h7-8,10-14,18H,3-6,9,15H2,1-2H3,(H,24,25,27)
InChIKeyZNSQIVFDGWLMQU-UHFFFAOYSA-N
XLogP5.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4616707
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043733
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16823108
4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043715
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5055376
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4616708
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16825438
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850523
4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 16831380
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
4-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 92693382
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 16825437) is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is ZNSQIVFDGWLMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-3-16-8-7-10-20-21(16)24-23(30-20)25-22(27)17-11-13-19(14-12-17)31(28,29)26-15-6-5-9-18(26)4-2/h7-8,10-14,18H,3-6,9,15H2,1-2H3,(H,24,25,27).
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 16825437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).