N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H25N3O2S — CID 78799349

IUPACN-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESN#CCCN(CCN1CCOCC1)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H25N3O2S/c23-8-3-9-25(11-10-24-12-14-27-15-13-24)22(26)20-16-18-7-6-17-4-1-2-5-19(17)21(18)28-20/h1-2,4-5,16H,3,6-7,9-15H2
InChIKeyKJWYITWJMBRHLX-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.20
Rot. Bonds6

About N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 78799349) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID78799349
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESN#CCCN(CCN1CCOCC1)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H25N3O2S/c23-8-3-9-25(11-10-24-12-14-27-15-13-24)22(26)20-16-18-7-6-17-4-1-2-5-19(17)21(18)28-20/h1-2,4-5,16H,3,6-7,9-15H2
InChIKeyKJWYITWJMBRHLX-UHFFFAOYSA-N
XLogP3.20
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 134014764
N-(3-morpholin-4-ylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 17465579
3,5-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520123
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 78799295
2,4-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520270
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78799313
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide
CID 60520082
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 78799293
3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 24557088
4-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
CID 60954321
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-2-yloxyacetamide
CID 78799320
1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea
CID 71943631

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 78799349) is N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is N#CCCN(CCN1CCOCC1)C(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is KJWYITWJMBRHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c23-8-3-9-25(11-10-24-12-14-27-15-13-24)22(26)20-16-18-7-6-17-4-1-2-5-19(17)21(18)28-20/h1-2,4-5,16H,3,6-7,9-15H2.
What are the key properties of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 78799349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).