N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide

C18H21NO3S — CID 110615618

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO3S/c20-18(6-2-1-4-15-5-3-11-23-15)19-10-9-14-7-8-16-17(12-14)22-13-21-16/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,19,20)
InChIKeyACNCBNHLZPSFNM-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.55
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide (PubChem CID 110615618) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
PubChem CID110615618
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO3S/c20-18(6-2-1-4-15-5-3-11-23-15)19-10-9-14-7-8-16-17(12-14)22-13-21-16/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,19,20)
InChIKeyACNCBNHLZPSFNM-UHFFFAOYSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrazolidin-4-ylbutanamide
CID 134127537
N-[2-(4-aminophenyl)ethyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119549554
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide
CID 110615511
N-[2-(ethylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119505635
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 53352132
N-[2-(methylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119500853
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide (CID 110615618) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide is O=C(CCCCc1cccs1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide?
The InChIKey is ACNCBNHLZPSFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-18(6-2-1-4-15-5-3-11-23-15)19-10-9-14-7-8-16-17(12-14)22-13-21-16/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide has a molecular weight of 331.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 110615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).