N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide

C22H22N2O3S — CID 5035343

IUPACN-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
SMILESCc1cc(C)c2nc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)cc(C)c2c1
InChIInChI=1S/C22H22N2O3S/c1-12-7-14(3)21-17(8-12)13(2)9-20(24-21)28-15(4)22(25)23-16-5-6-18-19(10-16)27-11-26-18/h5-10,15H,11H2,1-4H3,(H,23,25)
InChIKeyOFTQKFQLFLPQED-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.01
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide (PubChem CID 5035343) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
PubChem CID5035343
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
SMILESCc1cc(C)c2nc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)cc(C)c2c1
InChIInChI=1S/C22H22N2O3S/c1-12-7-14(3)21-17(8-12)13(2)9-20(24-21)28-15(4)22(25)23-16-5-6-18-19(10-16)27-11-26-18/h5-10,15H,11H2,1-4H3,(H,23,25)
InChIKeyOFTQKFQLFLPQED-UHFFFAOYSA-N
XLogP5.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458641
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458639
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
N-(4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302157
(2S)-N-(4-acetamidophenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363693
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
N-(3-chloro-4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302173
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2515733

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide (CID 5035343) is N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide is Cc1cc(C)c2nc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)cc(C)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
The InChIKey is OFTQKFQLFLPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-12-7-14(3)21-17(8-12)13(2)9-20(24-21)28-15(4)22(25)23-16-5-6-18-19(10-16)27-11-26-18/h5-10,15H,11H2,1-4H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide has a molecular weight of 394.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 5035343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).