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

C20H18N2O5S2 — CID 121134004

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc(C(O)c2ccsc2)s1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O5S2/c23-18(12-5-8-28-11-12)17-4-2-14(29-17)10-21-19(24)20(25)22-13-1-3-15-16(9-13)27-7-6-26-15/h1-5,8-9,11,18,23H,6-7,10H2,(H,21,24)(H,22,25)
InChIKeyKHPCEHLFCUUJJJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.92
Rot. Bonds5

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

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide (PubChem CID 121134004) 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-3-yl)methyl]thiophen-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
PubChem CID121134004
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc(C(O)c2ccsc2)s1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O5S2/c23-18(12-5-8-28-11-12)17-4-2-14(29-17)10-21-19(24)20(25)22-13-1-3-15-16(9-13)27-7-6-26-15/h1-5,8-9,11,18,23H,6-7,10H2,(H,21,24)(H,22,25)
InChIKeyKHPCEHLFCUUJJJ-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-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 71804691
N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121133966
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 121133957
N-[2-(dimethylamino)ethyl]-N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134021
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 121133703
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide
CID 121133968
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 122161413
N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 121133990
1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
CID 99882742
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757
2-(2-chlorophenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 121133766
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 73167874

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide (CID 121134004) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-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-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide is O=C(NCc1ccc(C(O)c2ccsc2)s1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
The InChIKey is KHPCEHLFCUUJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c23-18(12-5-8-28-11-12)17-4-2-14(29-17)10-21-19(24)20(25)22-13-1-3-15-16(9-13)27-7-6-26-15/h1-5,8-9,11,18,23H,6-7,10H2,(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-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-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-3-yl)methyl]thiophen-2-yl]methyl]oxamide is sourced from PubChem (CID 121134004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).