2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide

C21H39N3O3S — CID 139965400

IUPAC2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide
SMILESCNCCOCCN(C)C(=O)CC1CSCN1C(=O)CCCC1CCCCC1
InChIInChI=1S/C21H39N3O3S/c1-22-11-13-27-14-12-23(2)21(26)15-19-16-28-17-24(19)20(25)10-6-9-18-7-4-3-5-8-18/h18-19,22H,3-17H2,1-2H3
InChIKeySMMRDJNSJURXAM-UHFFFAOYSA-N
MW413.63 g/mol
LogP2.72
Rot. Bonds12

About 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide

2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide (PubChem CID 139965400) has the molecular formula C21H39N3O3S and a molecular weight of 413.63 g/mol. Its IUPAC name is 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide
PubChem CID139965400
Molecular FormulaC21H39N3O3S
Molecular Weight413.63 g/mol
Exact Mass413.27
IUPAC Name2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide
SMILESCNCCOCCN(C)C(=O)CC1CSCN1C(=O)CCCC1CCCCC1
InChIInChI=1S/C21H39N3O3S/c1-22-11-13-27-14-12-23(2)21(26)15-19-16-28-17-24(19)20(25)10-6-9-18-7-4-3-5-8-18/h18-19,22H,3-17H2,1-2H3
InChIKeySMMRDJNSJURXAM-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]pyrrolidin-2-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide
CID 139965405
N-methyl-N-[6-(methylamino)hexyl]-2-[3-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-thiazolidin-4-yl]acetamide
CID 139965399
4-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119652276
4-cyclohexyl-N-(5-hydroxypentyl)-N-methylbutanamide
CID 107202086
3-[(2-cycloheptylacetyl)-methylamino]propanoic acid
CID 115736297
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid
CID 67699840
4-amino-N-(2-cyclohexylethyl)-N,4-dimethylpentanamide
CID 115157638
N-(cyclopentylmethyl)-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952800
N-(2-ethoxyethyl)-N-methyl-3-(methylamino)propanamide
CID 81058236
4-cyclohexyl-N-methylbutanehydrazide
CID 116845177
3-cyclohexyl-N-methylpropan-1-amine
CID 3028091

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide?
The IUPAC name of 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide (CID 139965400) is 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide is CNCCOCCN(C)C(=O)CC1CSCN1C(=O)CCCC1CCCCC1.
What is the InChIKey of 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide?
The InChIKey is SMMRDJNSJURXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3S/c1-22-11-13-27-14-12-23(2)21(26)15-19-16-28-17-24(19)20(25)10-6-9-18-7-4-3-5-8-18/h18-19,22H,3-17H2,1-2H3.
What are the key properties of 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide?
2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide has a molecular weight of 413.63 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexylbutanoyl)-1,3-thiazolidin-4-yl]-N-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide is sourced from PubChem (CID 139965400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).