2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C27H21N5O3S — CID 4875733

IUPAC2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H21N5O3S/c28-12-5-13-31(18-10-11-23-24(16-18)35-15-14-34-23)25(33)17-36-27-30-20-7-2-1-6-19(20)26-29-21-8-3-4-9-22(21)32(26)27/h1-4,6-11,16H,5,13-15,17H2
InChIKeyQWSQBCCEPQRSFG-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.85
Rot. Bonds6

About 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 4875733) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID4875733
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC Name2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H21N5O3S/c28-12-5-13-31(18-10-11-23-24(16-18)35-15-14-34-23)25(33)17-36-27-30-20-7-2-1-6-19(20)26-29-21-8-3-4-9-22(21)32(26)27/h1-4,6-11,16H,5,13-15,17H2
InChIKeyQWSQBCCEPQRSFG-UHFFFAOYSA-N
XLogP4.85
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 5007961
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2675990
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785186
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-morpholin-4-ylethanone
CID 3949436
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclohexyl-N-ethylacetamide
CID 7173243
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4811716
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510943

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 4875733) is 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is N#CCCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is QWSQBCCEPQRSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c28-12-5-13-31(18-10-11-23-24(16-18)35-15-14-34-23)25(33)17-36-27-30-20-7-2-1-6-19(20)26-29-21-8-3-4-9-22(21)32(26)27/h1-4,6-11,16H,5,13-15,17H2.
What are the key properties of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 495.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 4875733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).