N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C21H28N2O5S — CID 25163723

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C(CCSC)NC(=O)c2ccco2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-23(11-9-15-7-8-17(26-2)19(14-15)27-3)21(25)16(10-13-29-4)22-20(24)18-6-5-12-28-18/h5-8,12,14,16H,9-11,13H2,1-4H3,(H,22,24)
InChIKeyFZEMDLHTMUVRSI-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.85
Rot. Bonds11

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 25163723) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID25163723
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C(CCSC)NC(=O)c2ccco2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-23(11-9-15-7-8-17(26-2)19(14-15)27-3)21(25)16(10-13-29-4)22-20(24)18-6-5-12-28-18/h5-8,12,14,16H,9-11,13H2,1-4H3,(H,22,24)
InChIKeyFZEMDLHTMUVRSI-UHFFFAOYSA-N
XLogP2.85
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43003342
[4-[3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2818039
[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6976374
2-methoxyethyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-carbonyl)-N-methylcarbamimidate
CID 7301876
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163728609
N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7872328
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
N-[1-[(6-methoxy-3-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573534
2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55948560

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 25163723) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is COc1ccc(CCN(C)C(=O)C(CCSC)NC(=O)c2ccco2)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is FZEMDLHTMUVRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-23(11-9-15-7-8-17(26-2)19(14-15)27-3)21(25)16(10-13-29-4)22-20(24)18-6-5-12-28-18/h5-8,12,14,16H,9-11,13H2,1-4H3,(H,22,24).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 25163723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).