N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide

C22H19N3O5S — CID 24684798

IUPACN-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C22H19N3O5S/c1-25(22(28)19-11-6-12-31-19)15-8-3-2-7-14(15)20(26)23-24-21(27)18-13-29-16-9-4-5-10-17(16)30-18/h2-12,18H,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyUTFBESIZZSOCOP-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.63
Rot. Bonds4

About N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide

N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide (PubChem CID 24684798) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
PubChem CID24684798
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C22H19N3O5S/c1-25(22(28)19-11-6-12-31-19)15-8-3-2-7-14(15)20(26)23-24-21(27)18-13-29-16-9-4-5-10-17(16)30-18/h2-12,18H,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyUTFBESIZZSOCOP-UHFFFAOYSA-N
XLogP2.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide
CID 7936972
N-[2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 55567595
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
CID 7167096

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide (CID 24684798) is N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1cccs1)c1ccccc1C(=O)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The InChIKey is UTFBESIZZSOCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-25(22(28)19-11-6-12-31-19)15-8-3-2-7-14(15)20(26)23-24-21(27)18-13-29-16-9-4-5-10-17(16)30-18/h2-12,18H,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 24684798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).