N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide

C19H22N2O4S — CID 78794285

IUPACN-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C19H22N2O4S/c1-21(13-14-6-7-15-16(12-14)25-10-9-24-15)18(22)5-2-8-20-19(23)17-4-3-11-26-17/h3-4,6-7,11-12H,2,5,8-10,13H2,1H3,(H,20,23)
InChIKeyGGXNRYKJLVLFRL-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.69
Rot. Bonds7

About N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 78794285) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID78794285
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C19H22N2O4S/c1-21(13-14-6-7-15-16(12-14)25-10-9-24-15)18(22)5-2-8-20-19(23)17-4-3-11-26-17/h3-4,6-7,11-12H,2,5,8-10,13H2,1H3,(H,20,23)
InChIKeyGGXNRYKJLVLFRL-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.69
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

N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]benzamide
CID 39758747
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55369025
N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51233336
N-[3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 38746463
N-[3-[(5-bromothiophen-3-yl)methyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 86839463
N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 39757384
N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 32761132
N-[3-[(4-bromothiophen-2-yl)methyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55742991
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
CID 60936891
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide (CID 78794285) is N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is GGXNRYKJLVLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-21(13-14-6-7-15-16(12-14)25-10-9-24-15)18(22)5-2-8-20-19(23)17-4-3-11-26-17/h3-4,6-7,11-12H,2,5,8-10,13H2,1H3,(H,20,23).
What are the key properties of N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.69, 7 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-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 78794285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).