2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C19H20N4O4S — CID 4855852

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C19H20N4O4S/c1-2-23(12-18(25)22-19-13(10-20)5-8-28-19)11-17(24)21-14-3-4-15-16(9-14)27-7-6-26-15/h3-5,8-9H,2,6-7,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyRUVSLZJWSGZJKC-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.29
Rot. Bonds7

About 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 4855852) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID4855852
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C19H20N4O4S/c1-2-23(12-18(25)22-19-13(10-20)5-8-28-19)11-17(24)21-14-3-4-15-16(9-14)27-7-6-26-15/h3-5,8-9H,2,6-7,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyRUVSLZJWSGZJKC-UHFFFAOYSA-N
XLogP2.29
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030247
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 16609168
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 9030186
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 9198259
N-(3-cyanothiophen-2-yl)-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]acetamide
CID 111497107
N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
CID 55482212
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7986998
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 4855852) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1sccc1C#N.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is RUVSLZJWSGZJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-2-23(12-18(25)22-19-13(10-20)5-8-28-19)11-17(24)21-14-3-4-15-16(9-14)27-7-6-26-15/h3-5,8-9H,2,6-7,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 4855852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).