N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H24N2O4S — CID 3190317

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)21-18(23)12-22(11-14-7-6-10-27-14)19(24)17-13-25-15-8-4-5-9-16(15)26-17/h4-10,17H,11-13H2,1-3H3,(H,21,23)
InChIKeyMDMLXVPNVFDIQT-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.83
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3190317) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3190317
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)21-18(23)12-22(11-14-7-6-10-27-14)19(24)17-13-25-15-8-4-5-9-16(15)26-17/h4-10,17H,11-13H2,1-3H3,(H,21,23)
InChIKeyMDMLXVPNVFDIQT-UHFFFAOYSA-N
XLogP2.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2562431
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenoxypropanamide
CID 2569307
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide
CID 24818374
2-(4-methoxyphenoxy)-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]acetamide
CID 17014749
2-(2-methoxyphenoxy)-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]acetamide
CID 18150824
3-(4-ethoxyphenoxy)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]propanamide
CID 40217747
3-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethyl-5-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45166643
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-2-phenoxyacetamide
CID 2998571
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188448
2-(2-methoxyphenoxy)-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)acetamide
CID 16896277
N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-2-(2-methoxyphenoxy)acetamide
CID 16931894
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-2-(2-methoxyphenoxy)acetamide
CID 16932029

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3190317) is N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MDMLXVPNVFDIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-20(2,3)21-18(23)12-22(11-14-7-6-10-27-14)19(24)17-13-25-15-8-4-5-9-16(15)26-17/h4-10,17H,11-13H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3190317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).