N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide

C24H27N3O3S — CID 16956284

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide
SMILESO=C(CSC1=NC2(CCCCCC2)Nc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27N3O3S/c28-22(25-17-9-10-20-21(15-17)30-14-13-29-20)16-31-23-18-7-3-4-8-19(18)26-24(27-23)11-5-1-2-6-12-24/h3-4,7-10,15,26H,1-2,5-6,11-14,16H2,(H,25,28)
InChIKeyDHQBWIOYEJIKJB-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.05
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide (PubChem CID 16956284) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide
PubChem CID16956284
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide
SMILESO=C(CSC1=NC2(CCCCCC2)Nc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27N3O3S/c28-22(25-17-9-10-20-21(15-17)30-14-13-29-20)16-31-23-18-7-3-4-8-19(18)26-24(27-23)11-5-1-2-6-12-24/h3-4,7-10,15,26H,1-2,5-6,11-14,16H2,(H,25,28)
InChIKeyDHQBWIOYEJIKJB-UHFFFAOYSA-N
XLogP5.05
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22428715
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide
CID 73329157
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
CID 45133479
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetate
CID 7440488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide
CID 4165489
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859644

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide (CID 16956284) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide is O=C(CSC1=NC2(CCCCCC2)Nc2ccccc21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide?
The InChIKey is DHQBWIOYEJIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-22(25-17-9-10-20-21(15-17)30-14-13-29-20)16-31-23-18-7-3-4-8-19(18)26-24(27-23)11-5-1-2-6-12-24/h3-4,7-10,15,26H,1-2,5-6,11-14,16H2,(H,25,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide has a molecular weight of 437.57 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide is sourced from PubChem (CID 16956284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).