N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide

C21H25N3O5S — CID 3215627

IUPACN-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O5S/c1-21(2,3)23-18(25)13-24(14-6-7-15-16(11-14)29-9-8-28-15)19(26)12-22-20(27)17-5-4-10-30-17/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyGLMFCWSPNXTLFX-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.20
Rot. Bonds6

About N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215627) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215627
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O5S/c1-21(2,3)23-18(25)13-24(14-6-7-15-16(11-14)29-9-8-28-15)19(26)12-22-20(27)17-5-4-10-30-17/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyGLMFCWSPNXTLFX-UHFFFAOYSA-N
XLogP2.20
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)thiophene-2-carboxamide
CID 670502
N-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxamide
CID 1247262
N-(5-methoxy-2-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 6471687
(2S)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16247900
N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thiophene-2-carboxamide
CID 2810390
Propynoic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(3,4-dimethoxy-phenyl)-amide
CID 3216692
Furan-2-carboxylic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
CID 644807
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 1244355
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylthiophene-2-carboxamide
CID 1433190
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 2440523
1-(4-Ethoxyphenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]amino]pyrrolidine-2,5-dione
CID 2997067
Furan-2-carboxylic acid (cyclohexylcarbamoyl-thiophen-2-yl-methyl)-(3,4-dimethoxy-phenyl)-amide
CID 3191417

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215627) is N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide is CC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is GLMFCWSPNXTLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-21(2,3)23-18(25)13-24(14-6-7-15-16(11-14)29-9-8-28-15)19(26)12-22-20(27)17-5-4-10-30-17/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).