N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide

C17H19NO3S — CID 110297708

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3S/c19-17(6-2-1-4-14-5-3-9-22-14)18-11-13-7-8-15-16(10-13)21-12-20-15/h3,5,7-10H,1-2,4,6,11-12H2,(H,18,19)
InChIKeyMPPCMWTZMHCCTK-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.51
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide

N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide (PubChem CID 110297708) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
PubChem CID110297708
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3S/c19-17(6-2-1-4-14-5-3-9-22-14)18-11-13-7-8-15-16(10-13)21-12-20-15/h3,5,7-10H,1-2,4,6,11-12H2,(H,18,19)
InChIKeyMPPCMWTZMHCCTK-UHFFFAOYSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.51
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)-3-thiophen-2-ylpropanamide
CID 9112024
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704
N-[(4-methylphenyl)methyl]-5-thiophen-2-ylpentanamide
CID 4290554
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38885147
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetamide
CID 8906099
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide (CID 110297708) is N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide is O=C(CCCCc1cccs1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide?
The InChIKey is MPPCMWTZMHCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-17(6-2-1-4-14-5-3-9-22-14)18-11-13-7-8-15-16(10-13)21-12-20-15/h3,5,7-10H,1-2,4,6,11-12H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide has a molecular weight of 317.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 110297708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).