N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide

C20H18N2O5S2 — CID 71804691

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc(C(O)c2cccs2)s1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O5S2/c23-18(16-2-1-9-28-16)17-6-4-13(29-17)11-21-19(24)20(25)22-12-3-5-14-15(10-12)27-8-7-26-14/h1-6,9-10,18,23H,7-8,11H2,(H,21,24)(H,22,25)
InChIKeyTVAWGWGQMJXRTH-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.92
Rot. Bonds5

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide (PubChem CID 71804691) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
PubChem CID71804691
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc(C(O)c2cccs2)s1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O5S2/c23-18(16-2-1-9-28-16)17-6-4-13(29-17)11-21-19(24)20(25)22-12-3-5-14-15(10-12)27-8-7-26-14/h1-6,9-10,18,23H,7-8,11H2,(H,21,24)(H,22,25)
InChIKeyTVAWGWGQMJXRTH-UHFFFAOYSA-N
XLogP2.92
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134004
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 97106574
N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 97106555
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90583757
N'-(2-fluorophenyl)-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 97106557
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)oxamide
CID 3154022
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxy-3-thiophen-2-ylpentyl)oxamide
CID 122160763
1-(1,3-benzodioxol-5-yl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
CID 121131938
1-benzyl-3-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]urea
CID 90583773
5-chloro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 71804635
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide (CID 71804691) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide is O=C(NCc1ccc(C(O)c2cccs2)s1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
The InChIKey is TVAWGWGQMJXRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c23-18(16-2-1-9-28-16)17-6-4-13(29-17)11-21-19(24)20(25)22-12-3-5-14-15(10-12)27-8-7-26-14/h1-6,9-10,18,23H,7-8,11H2,(H,21,24)(H,22,25).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide has a molecular weight of 430.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide is sourced from PubChem (CID 71804691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).