N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide

C19H21N3O3S — CID 38369227

IUPACN-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide
SMILESCCN(CCC(=O)Nc1sccc1C#N)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H21N3O3S/c1-2-22(9-7-18(23)21-19-14(11-20)8-10-26-19)12-15-13-24-16-5-3-4-6-17(16)25-15/h3-6,8,10,15H,2,7,9,12-13H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyFBFWDDOVBSHPEY-HNNXBMFYSA-N
MW371.46 g/mol
LogP3.11
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide

N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide (PubChem CID 38369227) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide
PubChem CID38369227
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide
SMILESCCN(CCC(=O)Nc1sccc1C#N)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H21N3O3S/c1-2-22(9-7-18(23)21-19-14(11-20)8-10-26-19)12-15-13-24-16-5-3-4-6-17(16)25-15/h3-6,8,10,15H,2,7,9,12-13H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyFBFWDDOVBSHPEY-HNNXBMFYSA-N
XLogP3.11
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562184
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4855852
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetyl]-methylamino]acetamide
CID 46562317
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381686
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 42927097
N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 41089059
N-(3-cyanothiophen-2-yl)-2-[ethyl(piperidin-2-ylmethyl)amino]acetamide
CID 106632670

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide (CID 38369227) is N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide is CCN(CCC(=O)Nc1sccc1C#N)C[C@H]1COc2ccccc2O1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide?
The InChIKey is FBFWDDOVBSHPEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-22(9-7-18(23)21-19-14(11-20)8-10-26-19)12-15-13-24-16-5-3-4-6-17(16)25-15/h3-6,8,10,15H,2,7,9,12-13H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide?
N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide has a molecular weight of 371.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide is sourced from PubChem (CID 38369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).