N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide

C18H22N2O3S — CID 131938378

IUPACN,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide
SMILESCc1ccc(SC(C)C(=O)NCc2ccc(C(=O)N(C)C)o2)cc1
InChIInChI=1S/C18H22N2O3S/c1-12-5-8-15(9-6-12)24-13(2)17(21)19-11-14-7-10-16(23-14)18(22)20(3)4/h5-10,13H,11H2,1-4H3,(H,19,21)
InChIKeyMJYKVAZUSXQCLS-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.09
Rot. Bonds6

About N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide

N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide (PubChem CID 131938378) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide
PubChem CID131938378
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide
SMILESCc1ccc(SC(C)C(=O)NCc2ccc(C(=O)N(C)C)o2)cc1
InChIInChI=1S/C18H22N2O3S/c1-12-5-8-15(9-6-12)24-13(2)17(21)19-11-14-7-10-16(23-14)18(22)20(3)4/h5-10,13H,11H2,1-4H3,(H,19,21)
InChIKeyMJYKVAZUSXQCLS-UHFFFAOYSA-N
XLogP3.09
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9305174
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 49082852
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
2-(4-methylphenyl)sulfanyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133206073
(2R)-N-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9142237
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 35513996

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide?
The IUPAC name of N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide (CID 131938378) is N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide is Cc1ccc(SC(C)C(=O)NCc2ccc(C(=O)N(C)C)o2)cc1.
What is the InChIKey of N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide?
The InChIKey is MJYKVAZUSXQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-5-8-15(9-6-12)24-13(2)17(21)19-11-14-7-10-16(23-14)18(22)20(3)4/h5-10,13H,11H2,1-4H3,(H,19,21).
What are the key properties of N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide?
N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[2-(4-methylphenyl)sulfanylpropanoylamino]methyl]furan-2-carboxamide is sourced from PubChem (CID 131938378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).