N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide

C20H24N2O4S — CID 78795560

IUPACN-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C20H24N2O4S/c1-2-22(13-15-14-25-16-7-3-4-8-17(16)26-15)19(23)10-5-11-21-20(24)18-9-6-12-27-18/h3-4,6-9,12,15H,2,5,10-11,13-14H2,1H3,(H,21,24)
InChIKeyKUVVSRLRNVTIPL-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.95
Rot. Bonds8

About N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 78795560) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID78795560
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C20H24N2O4S/c1-2-22(13-15-14-25-16-7-3-4-8-17(16)26-15)19(23)10-5-11-21-20(24)18-9-6-12-27-18/h3-4,6-9,12,15H,2,5,10-11,13-14H2,1H3,(H,21,24)
InChIKeyKUVVSRLRNVTIPL-UHFFFAOYSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.95
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

6-acetamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylhexanamide
CID 112791921
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 134060864
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 40972437
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 41236792
4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide
CID 112771731

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide (CID 78795560) is N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide is CCN(CC1COc2ccccc2O1)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is KUVVSRLRNVTIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-22(13-15-14-25-16-7-3-4-8-17(16)26-15)19(23)10-5-11-21-20(24)18-9-6-12-27-18/h3-4,6-9,12,15H,2,5,10-11,13-14H2,1H3,(H,21,24).
What are the key properties of N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 78795560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).