N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H18N2O4S — CID 4020222

IUPACN-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(SCC(=O)NC(=O)C2COc3ccccc3O2)nc2ccccc12
InChIInChI=1S/C21H18N2O4S/c1-13-10-20(22-15-7-3-2-6-14(13)15)28-12-19(24)23-21(25)18-11-26-16-8-4-5-9-17(16)27-18/h2-10,18H,11-12H2,1H3,(H,23,24,25)
InChIKeyUMTYROLJPCHWLO-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.12
Rot. Bonds4

About N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4020222) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4020222
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(SCC(=O)NC(=O)C2COc3ccccc3O2)nc2ccccc12
InChIInChI=1S/C21H18N2O4S/c1-13-10-20(22-15-7-3-2-6-14(13)15)28-12-19(24)23-21(25)18-11-26-16-8-4-5-9-17(16)27-18/h2-10,18H,11-12H2,1H3,(H,23,24,25)
InChIKeyUMTYROLJPCHWLO-UHFFFAOYSA-N
XLogP3.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2430340
(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8629319
N-(2,6-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4800101
4-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 22695352
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
N-cyclopropyl-2-[methyl-[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]acetamide
CID 25337709
(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2106301
(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8513294
(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41294057
2-(4-methylquinolin-2-yl)sulfanyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 25251087

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4020222) is N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(SCC(=O)NC(=O)C2COc3ccccc3O2)nc2ccccc12.
What is the InChIKey of N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UMTYROLJPCHWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-13-10-20(22-15-7-3-2-6-14(13)15)28-12-19(24)23-21(25)18-11-26-16-8-4-5-9-17(16)27-18/h2-10,18H,11-12H2,1H3,(H,23,24,25).
What are the key properties of N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4020222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).