N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide

C20H19N3O4S — CID 167966171

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide
SMILESCC(NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1csc2ccccc12
InChIInChI=1S/C20H19N3O4S/c1-12(15-10-28-18-5-3-2-4-14(15)18)21-9-19(24)23-20(25)22-13-6-7-16-17(8-13)27-11-26-16/h2-8,10,12,21H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyCQNMJOVTYCHWKT-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.63
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide (PubChem CID 167966171) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide
PubChem CID167966171
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide
SMILESCC(NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1csc2ccccc12
InChIInChI=1S/C20H19N3O4S/c1-12(15-10-28-18-5-3-2-4-14(15)18)21-9-19(24)23-20(25)22-13-6-7-16-17(8-13)27-11-26-16/h2-8,10,12,21H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyCQNMJOVTYCHWKT-UHFFFAOYSA-N
XLogP3.63
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 40789522
2-[1-(2-chlorophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18085953
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918206
1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide
CID 119106059
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911809
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 24610243
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide (CID 167966171) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide is CC(NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1csc2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide?
The InChIKey is CQNMJOVTYCHWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(15-10-28-18-5-3-2-4-14(15)18)21-9-19(24)23-20(25)22-13-6-7-16-17(8-13)27-11-26-16/h2-8,10,12,21H,9,11H2,1H3,(H2,22,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide has a molecular weight of 397.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide is sourced from PubChem (CID 167966171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).