N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide

C21H19N3O5S2 — CID 46263994

IUPACN-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5S2/c25-19(24-5-7-27-8-6-24)11-30-21-23-15-3-2-14(10-18(15)31-21)22-20(26)13-1-4-16-17(9-13)29-12-28-16/h1-4,9-10H,5-8,11-12H2,(H,22,26)
InChIKeyZLVZVLZDNYIZCD-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.23
Rot. Bonds5

About N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46263994) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID46263994
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC NameN-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5S2/c25-19(24-5-7-27-8-6-24)11-30-21-23-15-3-2-14(10-18(15)31-21)22-20(26)13-1-4-16-17(9-13)29-12-28-16/h1-4,9-10H,5-8,11-12H2,(H,22,26)
InChIKeyZLVZVLZDNYIZCD-UHFFFAOYSA-N
XLogP3.23
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264006
N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46336571
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3564635
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-benzodioxole-5-carboxamide
CID 992710
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
N-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 8892824
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide (CID 46263994) is N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZLVZVLZDNYIZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c25-19(24-5-7-27-8-6-24)11-30-21-23-15-3-2-14(10-18(15)31-21)22-20(26)13-1-4-16-17(9-13)29-12-28-16/h1-4,9-10H,5-8,11-12H2,(H,22,26).
What are the key properties of N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46263994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).