N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide

C19H22N2O4S — CID 110615511

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O4S/c22-18(6-2-1-4-15-5-3-11-26-15)20-13-19(23)21-14-7-8-16-17(12-14)25-10-9-24-16/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,20,22)(H,21,23)
InChIKeyBVDSDWQBBPEZKL-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.99
Rot. Bonds8

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide (PubChem CID 110615511) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide
PubChem CID110615511
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O4S/c22-18(6-2-1-4-15-5-3-11-26-15)20-13-19(23)21-14-7-8-16-17(12-14)25-10-9-24-16/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,20,22)(H,21,23)
InChIKeyBVDSDWQBBPEZKL-UHFFFAOYSA-N
XLogP2.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(3,4-dimethylphenyl)butanamide
CID 110606364
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]propanamide
CID 110606365
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
CID 110606337
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26712354
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110615514

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide (CID 110615511) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide is O=C(CCCCc1cccs1)NCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide?
The InChIKey is BVDSDWQBBPEZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-18(6-2-1-4-15-5-3-11-26-15)20-13-19(23)21-14-7-8-16-17(12-14)25-10-9-24-16/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide has a molecular weight of 374.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 110615511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).