N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide

C21H20N2O3S — CID 40734697

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
SMILESC[C@H](NC(=O)CSc1ccc2ccccc2n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O3S/c1-14(16-6-8-18-19(12-16)26-11-10-25-18)22-20(24)13-27-21-9-7-15-4-2-3-5-17(15)23-21/h2-9,12,14H,10-11,13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyAVIGQRSKUFQQTE-AWEZNQCLSA-N
MW380.47 g/mol
LogP3.98
Rot. Bonds5

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide (PubChem CID 40734697) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
PubChem CID40734697
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
SMILESC[C@H](NC(=O)CSc1ccc2ccccc2n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O3S/c1-14(16-6-8-18-19(12-16)26-11-10-25-18)22-20(24)13-27-21-9-7-15-4-2-3-5-17(15)23-21/h2-9,12,14H,10-11,13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyAVIGQRSKUFQQTE-AWEZNQCLSA-N
XLogP3.98
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 42988814
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 46810378
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9457629
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
N-[1-(2,4-difluorophenyl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 42984842
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 20994890
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide (CID 40734697) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide is C[C@H](NC(=O)CSc1ccc2ccccc2n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide?
The InChIKey is AVIGQRSKUFQQTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14(16-6-8-18-19(12-16)26-11-10-25-18)22-20(24)13-27-21-9-7-15-4-2-3-5-17(15)23-21/h2-9,12,14H,10-11,13H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide has a molecular weight of 380.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide is sourced from PubChem (CID 40734697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).