N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C25H33N3O5S — CID 4126760

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC1CCCO1
InChIInChI=1S/C25H33N3O5S/c1-2-3-10-26-25(30)28(15-20-6-4-11-31-20)17-24(29)27(16-21-7-5-12-34-21)14-19-8-9-22-23(13-19)33-18-32-22/h5,7-9,12-13,20H,2-4,6,10-11,14-18H2,1H3,(H,26,30)
InChIKeyQKMNCTWPKWUUFT-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.00
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4126760) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4126760
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC1CCCO1
InChIInChI=1S/C25H33N3O5S/c1-2-3-10-26-25(30)28(15-20-6-4-11-31-20)17-24(29)27(16-21-7-5-12-34-21)14-19-8-9-22-23(13-19)33-18-32-22/h5,7-9,12-13,20H,2-4,6,10-11,14-18H2,1H3,(H,26,30)
InChIKeyQKMNCTWPKWUUFT-UHFFFAOYSA-N
XLogP4.00
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 4178537
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide
CID 98397520
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4107830
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3284816
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4278800
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126759
ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate
CID 4110056
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 5047539
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 4565380
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4060393
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4126760) is N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCCCNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC1CCCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QKMNCTWPKWUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-2-3-10-26-25(30)28(15-20-6-4-11-31-20)17-24(29)27(16-21-7-5-12-34-21)14-19-8-9-22-23(13-19)33-18-32-22/h5,7-9,12-13,20H,2-4,6,10-11,14-18H2,1H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 487.62 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4126760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).