N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C20H24N2O3S — CID 51307884

IUPACN-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C20H24N2O3S/c1-22(13-18(23)21-10-5-11-25-2)20(24)17-12-15-9-8-14-6-3-4-7-16(14)19(15)26-17/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,23)
InChIKeyRDVJOWKTKDAZIR-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.74
Rot. Bonds7

About N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 51307884) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID51307884
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C20H24N2O3S/c1-22(13-18(23)21-10-5-11-25-2)20(24)17-12-15-9-8-14-6-3-4-7-16(14)19(15)26-17/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,23)
InChIKeyRDVJOWKTKDAZIR-UHFFFAOYSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 34793458
4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 51095013
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,2,5-trimethylthiophene-3-carboxamide
CID 51095007
2-chloro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51307796
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid
CID 119194949
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 120891207
4-(dimethylamino)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51098419
2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 37058374
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 27740832
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 51260991
N-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 86985377

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 51307884) is N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COCCCNC(=O)CN(C)C(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is RDVJOWKTKDAZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-22(13-18(23)21-10-5-11-25-2)20(24)17-12-15-9-8-14-6-3-4-7-16(14)19(15)26-17/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 51307884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).